Microstates

Showing 3701 through 3800 of 5077
Rank Microstate SMILES ΔG / kcal M-1
3701 EDJ-MED-fa7708b3-1_3 molecule CNS(=O)(=O)C[N@@]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −5.3 ± 0.2
3702 MAT-POS-4223bc15-19_1 molecule COC(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −5.3 ± 0.2
3703 ALP-UNI-0676e700-15_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cc6nncn6nc5 −5.3 ± 0.3
3704 ALF-EVA-07677224-4_16 molecule C[C@H]1[C@H](CCO1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −5.3 ± 0.2
3705 ALP-POS-869ac754-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3ccc(c4Cl)Cl −5.29 ± 0.10
3706 MAT-POS-6c284e65-2_1 molecule CC(=O)Nc1ccc(cn1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4 −5.3 ± 0.4
3707 EDG-MED-971238d3-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CO −5.3 ± 0.5
3708 KAD-UNI-80f122c8-3_8 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H]6CS(=O)(=O)C[C@H]6C5 −5.28 ± 0.09
3709 EDG-MED-ba1ac7b9-33_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[NH+](CC5)[C@H]6CCOC6 −5.3 ± 0.2
3710 EDG-MED-90036822-88_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C[C@@H](CCF)C[NH3+] −5.3 ± 0.6
3711 MAT-POS-64942dd0-4_4 molecule C[C@]1(C[N@](Cc2c1cc(c(c2)F)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cccc4 −5.3 ± 0.4
3712 EDG-MED-ba1ac7b9-28_4 molecule C[N@H+](CCO)C1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.28 ± 0.08
3713 EDJ-MED-e9a22d5d-1_3 molecule C#CC[N@@H+]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −5.3 ± 0.2
3714 EDG-MED-90036822-40_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(CN5CC(C5)O)(F)F −5.3 ± 0.6
3715 EDJ-MED-611d11e7-2_1 molecule CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl −5.3 ± 0.2
3716 KAD-UNI-877d7bed-18_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OCCS(=O)(=O)CCCO)Cl −5.3 ± 0.2
3717 ALF-EVA-07677224-4_10 molecule C[C@H]1[C@@H](CCO1)S(=O)(=O)[N@@]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −5.3 ± 0.2
3718 RAL-THA-8416115c-11_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5cnc[nH]5 −5.3 ± 0.5
3719 ALP-POS-347519b5-1_64 molecule CS(=O)(=O)[N@]1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2[C@H](C1)C(=O)Nc4cncc5c4cccc5 −5.3 ± 0.5
3720 EDJ-MED-139368ae-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@@](Cc4c3cccc4)S(=O)(=O)N5CCOCC5 −5.3 ± 0.3
3721 MIC-UNK-0a05c952-4_8 molecule c1ccc2c(c1)cncc2N3[C@H](CC[C@H](C3=O)c4ccc(c(c4)Cl)Cl)[C@H]5CO5 −5.27 ± 0.10
3722 EDJ-MED-ee07cf00-11_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 −5.3 ± 0.2
3723 MAT-POS-5f1400cf-1_4 molecule Cn1cc(cn1)N2CC[C@H](C2)C[NH2+]C[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −5.27 ± 0.09
3724 PET-UNK-3bb57da2-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCOC5CC5 −5.3 ± 0.2
3725 ALP-UNI-76695c4f-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)NCC56CC(C5)(CO6)C(=O)N −5.3 ± 0.3
3726 ALP-UNI-3496895b-12_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)Nc5ccn(n5)[C@H]6CCNC6=O −5.3 ± 0.5
3727 PET-UNK-0cc03aae-4_1 molecule C[N@@](CCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)S(=O)(=O)C −5.3 ± 0.3
3728 MIC-UNK-8758c41d-3_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CC(=O)Nc4c3cc(c(c4)Cl)Cl −5.3 ± 0.2
3729 EDJ-MED-923a35c2-4_4 molecule C[C@]1(C[N@](Cc2c1cc(c(c2)F)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cc(cc4)F −5.3 ± 0.5
3730 EDJ-MED-0047eae5-1_2 molecule CS(=O)(=O)N1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cccc4 −5.3 ± 0.3
3731 RAL-THA-8416115c-14_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5cn[nH]n5 −5.3 ± 0.6
3732 EDJ-MED-1b5395f9-4_1 molecule CS(=O)(=O)[N@@]1Cc2cc(c(cc2[C@@H](C1)C(=O)Nc3cncc4c3cc(cc4)F)Cl)Cl −5.3 ± 0.3
3733 DAR-DIA-9e4459de-11_6 molecule c1cc2c(c(c1)NCOCCOCCOc3ccc4c(c3)cncc4NC(=O)[C@@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@H]7CCC(=O)NC7=O)O −5.3 ± 0.3
3734 DAR-DIA-e7614d05-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC(F)(F)F −5.3 ± 0.3
3735 MAT-POS-4223bc15-10_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)C5CC(C5)C#N −5.3 ± 0.2
3736 KAD-UNI-877d7bed-5_2 molecule CS(=O)(=O)c1ccc(cn1)C(=O)COc2cc(cc3c2OCC[C@H]3C(=O)Nc4cncc5c4cccc5)Cl −5.3 ± 0.1
3737 ALP-POS-a0a4abd7-5_1 molecule Cc1cc(c[nH]c1=O)NC[C@@]2(CCOc3c2ccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −5.3 ± 0.4
3738 MAT-POS-fb82b63d-3_2 molecule C[N@H+]1CCc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl −5.26 ± 0.08
3739 KAD-UNI-80f122c8-5_3 molecule C[N@@](C1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −5.3 ± 0.4
3740 EDG-MED-90036822-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cn(nn5)CC6C[NH2+]C6 −5.3 ± 0.4
3741 PET-UNK-0cc03aae-2_1 molecule CC(=O)N(C)CCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.3 ± 0.3
3742 EDG-MED-90036822-14_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H](CC[NH+]5CCOCC5)O −5.3 ± 0.4
3743 MAT-POS-fce787c2-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3ccc(c(c3)Cl)Cl)O −5.25 ± 0.09
3744 ALP-UNI-8e43a71e-12_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)Nc5ccn(n5)[C@@H]6CCNC6=O −5.3 ± 0.3
3745 ALP-POS-5290f14d-1_4 molecule CO[C@]1(C[N@](Cc2c1cc(cc2)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cccc4 −5.2 ± 0.3
3746 MAT-POS-a13804f0-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(c(c4)F)Cl −5.25 ± 0.09
3747 ALF-EVA-ced740bd-4_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3COc4c3cc(cc4)F −5.2 ± 0.1
3748 MAT-POS-94643566-1_1 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CCOc5c4cc(cc5)Cl −5.2 ± 0.5
3749 MAT-POS-dc2604c4-2_4 molecule COC1(CCC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −5.2 ± 0.3
3750 EDG-MED-ba1ac7b9-3_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N(CCO)C5CC5 −5.2 ± 0.4
3751 ALF-EVA-650655fc-2_1 molecule c1ccc2c(c1)cncc2NC(=O)N(CCC3CCC3)c4cc(cc(c4)Cl)O[C@@H]5CC(=O)N5 −5.2 ± 0.3
3752 EDG-MED-4c68219f-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)c5n[n-]nn5 −5.2 ± 0.4
3753 PET-UNK-1b92fa34-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CS(=O)(=O)Cc4c3cc(c(c4)F)Cl −5.2 ± 0.4
3754 MAT-POS-64942dd0-4_3 molecule C[C@@]1(C[N@](Cc2c1cc(c(c2)F)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cccc4 −5.2 ± 0.3
3755 ALP-POS-a577c8a2-3_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@@](S(=O)(=O)c4c3cc(cc4)Cl)Cc5[nH]ccn5 −5.2 ± 0.3
3756 JOH-UNI-50ce7ec3-2_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)S(=O)(=O)F −5.2 ± 0.4
3757 MAT-POS-4223bc15-35_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)C(=O)CCO −5.2 ± 0.2
3758 NAU-LAT-2fed8305-3_1 molecule c1ccc2c(c1)cncc2NC(=O)C[N@@H+]3CCC=C(C3)Cl −5.2 ± 0.5
3759 EDJ-MED-d203f206-27_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@H](C5)CNC(=O)N −5.2 ± 0.3
3760 RAL-THA-2d450e86-27_1 molecule Cc1ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl −5.2 ± 0.4
3761 JOH-UNI-ea72002d-7_1 molecule c1ccc2c(c1)cncc2N(C(=O)[C@@H]3CCOc4c3cc(cc4)Cl)NS(=O)(=O)F −5.2 ± 0.3
3762 MAT-POS-de59a476-5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3ccc(c(c3)Cl)Cl)OCCO −5.2 ± 0.3
3763 ALP-UNI-8e43a71e-15_10 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 −5.2 ± 0.5
3764 ALP-POS-a577c8a2-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CNS(=O)(=O)c4c3cc(cc4)Cl −5.2 ± 0.3
3765 PET-UNK-d9de6a0b-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC5COC5 −5.2 ± 0.4
3766 EDG-MED-90036822-57_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CC[C@@H](C(F)F)N −5.2 ± 0.6
3767 ALP-UNI-8e43a71e-16_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)NCc5ccc(cc5)S(=O)(=O)N −5.23 ± 0.10
3768 ALP-POS-fe871b40-8_2 molecule CO[C@]1(CCNc2c1cc(cn2)Cl)C(=O)Nc3cncc4c3cccc4 −5.2 ± 0.7
3769 ALP-POS-a0a4abd7-9_1 molecule Cc1cc(c[nH]c1=O)CCN(c2cncc3c2cccc3)C(=O)[C@@H]4CCOc5c4ccc(c5)Cl −5.2 ± 0.3
3770 MIC-UNK-54748b58-4_2 molecule CNC(=O)C[N@]1C[C@@H](c2cc(c(cc2S1(=O)=O)F)Cl)C(=O)Nc3cncc4c3cccc4 −5.2 ± 0.4
3771 EDJ-MED-c82a5324-3_3 molecule CC(C)(CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl)O −5.2 ± 0.3
3772 ALP-UNI-8e43a71e-11_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC(CC5)Cc6n[n-]nn6 −5.2 ± 0.2
3773 NIR-WEI-f9286bb6-4_1 molecule CC(C)(C)NC(=O)[C@@H](c1cncc2c1cccc2)N(Cc3ccccc3Cl)C(=O)C=C −5.22 ± 0.09
3774 MIC-UNK-460e637d-1_1 molecule C[N@@H+]1CCN(C[C@@H]1CNS(=O)(=O)N)C(=O)Cc2cncc3c2cccc3 −5.2 ± 0.6
3775 ALP-POS-5290f14d-1_2 molecule CO[C@]1(C[N@@](Cc2c1cc(cc2)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cccc4 −5.2 ± 0.5
3776 MAT-POS-8e4737f4-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3Cc4cc(ccc4OC3)Cl −5.21 ± 0.09
3777 PET-UNK-10c83c8b-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC(F)F −5.2 ± 0.4
3778 ALP-POS-347519b5-1_51 molecule CS(=O)(=O)[N@@]1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2[C@H](C1)C(=O)Nc4cncc5c4cccc5 −5.2 ± 0.2
3779 BEN-DND-a7517465-4_1 molecule C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.2 ± 0.4
3780 MAT-POS-64942dd0-4_2 molecule C[C@]1(C[N@@](Cc2c1cc(c(c2)F)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cccc4 −5.2 ± 0.2
3781 EDJ-MED-923a35c2-4_3 molecule C[C@@]1(C[N@](Cc2c1cc(c(c2)F)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cc(cc4)F −5.2 ± 0.3
3782 ALP-UNI-8e43a71e-2_8 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H]6[C@H]5CCC[N@@H+]6CCO −5.21 ± 0.09
3783 EDJ-MED-fa7708b3-3_1 molecule Cc1[nH]nc(n1)C[N@@H+]2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −5.2 ± 0.2
3784 LON-WEI-9739a092-4_1 molecule CCN(Cc1ccc(cc1)F)c2cc(cc(c2)Cl)CC(=O)Nc3cncc4c3cccc4 −5.20 ± 0.09
3785 EDG-MED-90036822-95_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H](C5CC[NH2+]CC5)F −5.2 ± 0.7
3786 ALP-UNI-76695c4f-5_1 molecule C[C@@H](C(=O)N)[NH+]1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.2 ± 0.3
3787 DAR-DIA-4987d2cd-1_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)c5c(c(=O)c5=O)N −5.2 ± 0.3
3788 MIC-UNK-91acba05-6_4 molecule CN1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.20 ± 0.10
3789 DAR-DIA-9e4459de-13_2 molecule c1cc2c(c(c1)NCOCCOc3ccc4c(c3)cncc4NC(=O)[C@@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@@H]7CCC(=O)NC7=O)O −5.2 ± 0.1
3790 RAL-THA-05e671eb-11_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(c(c4)Cl)F −5.2 ± 0.6
3791 MAT-POS-e9e99895-3_2 molecule C[C@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)[C@@H]4CCC(=O)NC4 −5.19 ± 0.10
3792 ALP-POS-347519b5-2_33 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 −5.2 ± 0.3
3793 MAT-POS-bb423b95-9_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3Cl −5.19 ± 0.09
3794 EDG-MED-90036822-109_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CC[N@H+]5CC[C@H](C5)F −5.2 ± 0.4
3795 ED_-GRI-5b13fbe2-38_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCC[N@H+]5CCn6c(c(cn6)C[NH3+])C5 −5.2 ± 0.4
3796 ALP-POS-347519b5-1_2 molecule CS(=O)(=O)[N@]1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2[C@@H](C1)C(=O)Nc4cncc5c4cccc5 −5.2 ± 0.2
3797 JOH-UNI-6e27fddc-6_1 molecule Cc1cccc2c1c(cnc2)N/C(=[NH+]/CC(F)F)/[C@@]3(CCOc4c3cc(cc4)Cl)OC −5.2 ± 0.3
3798 ROB-CAM-4c532489-1_3 molecule CS(=O)(=O)[N@@]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3c(ccc4)C[NH3+])Cl −5.2 ± 0.4
3799 MAT-POS-8293a91a-7_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@H](O4)C(=O)N5CCCC5 −5.2 ± 0.3
3800 DAR-DIA-0587064e-18_1 molecule c1ccc(cc1)COc2cc(cc3c2NCC[C@@H]3C(=O)Nc4cncc5c4cccc5)Cl −5.2 ± 0.1
Last updated 2021-06-04T18:13:56.580002+00:00
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