Microstates

Showing 4701 through 4800 of 5077
Rank Microstate SMILES ΔG / kcal M-1
4701 PET-UNK-6314f867-1_1 molecule c1cc2c(cc1C#N)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −3.4 ± 0.1
4702 DAR-DIA-ecdbc7dd-11_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)C[NH+]5CCCCC5 −3.4 ± 0.3
4703 ALF-EVA-07677224-9_2 molecule CC1(C[NH2+]C1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −3.4 ± 0.4
4704 ALP-POS-780445ae-2_1 molecule CC(C)(C)c1ccc(cc1)N([C@@H](c2cncc3c2cccc3)C(=O)NCC[NH+]4CCOCC4)C(=O)c5cocn5 −3.4 ± 0.3
4705 MIC-UNK-50cce87d-5_2 molecule c1cc(cc(c1)Cl)[C@H]2CCN(C2=O)c3cncc4c3c(ccc4)F −3.4 ± 0.2
4706 MAT-POS-5369c344-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OCCC(F)(F)F)Cl −3.4 ± 0.1
4707 ALF-EVA-82cf4849-8_2 molecule CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)N −3.4 ± 0.5
4708 MAT-POS-e9e99895-5_1 molecule C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)c4cc5n(n4)CCO5 −3.41 ± 0.09
4709 RAL-THA-2d450e86-21_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3C#N)Cl −3.4 ± 0.6
4710 JOH-UNI-3fc3434e-2_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)C(=O)/C=C/C#N −3.4 ± 0.6
4711 ALF-EVA-07677224-4_6 molecule C[C@H]1[C@@H](CCO1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −3.4 ± 0.5
4712 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 −3.4 ± 0.1
4713 MAT-POS-8293a91a-8_1 molecule c1cc2cncc(c2cc1F)N3CC[C@]4(C3=O)COc5c4cc(cc5)Cl −3.4 ± 0.2
4714 EDJ-MED-139368ae-5_4 molecule C[NH+]1CCN(CC1)S(=O)(=O)[N@]2Cc3ccccc3[C@H](C2)C(=O)Nc4cncc5c4cccc5 −3.4 ± 0.3
4715 PET-UNK-b566c0b0-9_2 molecule CN(C)S(=O)(=O)[N@]1Cc2ccc(cc2[C@@](C1)(C(=O)Nc3cncc4c3ccc(c4)F)OC)Cl −3.4 ± 0.3
4716 EDJ-MED-841e0cf0-4_1 molecule C[C@@]1(C[N@@](Cc2c1cc(cc2)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C −3.4 ± 0.3
4717 ALP-UNI-8e43a71e-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCS(=O)(=O)[N@@]6[C@@H]5CCCC6 −3.4 ± 0.2
4718 KAD-UNI-877d7bed-9_3 molecule Cn1cc(cn1)C[N@@H+]2C[C@H]2COc3cc(cc4c3OCC[C@@H]4C(=O)Nc5cncc6c5cccc6)Cl −3.4 ± 0.1
4719 PET-UNK-03fd2068-1_1 molecule c1cc2c(cc1F)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −3.4 ± 0.3
4720 PET-UNK-c65ea24c-1_1 molecule CO[C@]1(C[N@@](Cc2c1cc(cc2)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3ccc(c4)C#N −3.4 ± 0.4
4721 EDJ-MED-d1555997-2_4 molecule Cc1cccc2c1c(cnc2)NC(=O)[C@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)C −3.4 ± 0.2
4722 EDG-MED-ba1ac7b9-7_4 molecule C[C@H]1N(CCO1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −3.4 ± 0.4
4723 JOH-UNI-f51e3bbc-3_2 molecule c1ccc2c(c1)c[nH]c(=O)c2NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −3.4 ± 0.2
4724 MAT-POS-5369c344-2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4OCCC(F)(F)F)Cl −3.4 ± 0.1
4725 MIC-UNK-460e637d-2_5 molecule C[N@@H+]1CCN(C[C@@H]1CO[C@H]2CC(=O)N2)C(=O)Cc3cncc4c3cccc4 −3.4 ± 0.4
4726 MAT-POS-24589f88-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5cn(nn5)C[C@@H]6CCCO6 −3.35 ± 0.10
4727 EDJ-MED-015fb6b4-3_2 molecule CNC(=O)CN1C[C@H](c2cc(c(cc2C1=O)F)Cl)C(=O)Nc3cncc4c3cccc4 −3.3 ± 0.5
4728 KAD-UNI-8a629cb0-38_1 molecule C[N@@]1[C@@H](CCS1(=O)=O)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −3.3 ± 0.4
4729 ALF-EVA-a24cc7ce-4_1 molecule c1cc2cncc(c2cc1NC(=O)[C@@H]3COc4c3cc(cc4)Cl)F −3.3 ± 0.5
4730 CHO-MSK-5891c1ff-10_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)N5CCC5 −3.3 ± 0.5
4731 EDG-MED-ba1ac7b9-15_4 molecule C[C@H]1C[N@H+](CCN1C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C −3.34 ± 0.09
4732 ALP-POS-5bb456a5-5_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC(CC5)c6n[n-]nn6 −3.3 ± 0.3
4733 ALF-EVA-07677224-6_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)c5cnns5 −3.3 ± 0.4
4734 PET-UNK-ac320b15-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3ccc(cc3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 −3.3 ± 0.2
4735 MIC-UNK-54748b58-2_2 molecule CNC(=O)C[N@]1C[C@@](c2cc(ccc2S1(=O)=O)Cl)(C(=O)Nc3cncc4c3cccc4)OC −3.3 ± 0.3
4736 MAK-UNK-c749d764-22_2 molecule C[C@H](C[NH2+]C[C@@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −3.3 ± 0.2
4737 DAR-DIA-0d514e7d-32_25 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3[C@@H]4C[C@@H]4CO[C@H]5[C@H]3C=C(C=C5)Cl −3.3 ± 0.4
4738 MIC-UNK-50cce87d-2_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)Cl −3.3 ± 0.2
4739 DAR-DIA-ecdbc7dd-17_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCNc4c3cc(cc4)Cl)CNC(=O)C5CC5 −3.3 ± 0.2
4740 MAK-UNK-c749d764-18_7 molecule CC(C)SCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@H]3O)C(F)F −3.3 ± 0.3
4741 EDG-MED-90036822-15_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H](CO)F −3.3 ± 0.7
4742 PET-UNK-9bf1291a-5_1 molecule CO[C@]1(C[N@@](Cc2c1cc(cc2)Cl)CC#N)C(=O)Nc3cncc4c3cccc4 −3.3 ± 0.4
4743 ALP-POS-347519b5-1_36 molecule CS(=O)(=O)[N@]1C[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2[C@H](C1)C(=O)Nc4cncc5c4cccc5 −3.3 ± 0.3
4744 MIC-UNK-54748b58-4_1 molecule CNC(=O)C[N@@]1C[C@@H](c2cc(c(cc2S1(=O)=O)F)Cl)C(=O)Nc3cncc4c3cccc4 −3.3 ± 0.4
4745 DAR-DIA-4987d2cd-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3c4cc(ccc4CN3c5c(c(=O)c5=O)[O-])Cl −3.3 ± 0.3
4746 MAT-POS-64942dd0-2_4 molecule CS(=O)(=O)[N@]1Cc2cc(c(cc2[C@H](C1)C(=O)Nc3cncc4c3cc(cc4)F)Cl)F −3.3 ± 0.4
4747 PET-UNK-1e13ef09-2_1 molecule CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@@H]3CS(=O)(=O)Cc4c3cc(cc4)Cl −3.3 ± 0.3
4748 ALP-POS-82da25a3-1_1 molecule c1cc2c(cc1CO)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −3.3 ± 0.5
4749 KAD-UNI-877d7bed-9_2 molecule Cn1cc(cn1)C[N@H+]2C[C@@H]2COc3cc(cc4c3OCC[C@@H]4C(=O)Nc5cncc6c5cccc6)Cl −3.3 ± 0.1
4750 MAK-UNK-c749d764-24_6 molecule CCN(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@H]3O)C(F)F −3.3 ± 0.1
4751 EDJ-MED-ee07cf00-17_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)Cn4c(=O)c5ccnn5cn4 −3.27 ± 0.08
4752 ALP-UNI-8e43a71e-5_15 molecule C[C@@H]1C[N@](CC[C@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −3.3 ± 0.2
4753 ALP-UNI-8e43a71e-14_1 molecule Cc1cc(=O)n2c(n1)nc([nH]2)NC(=O)C[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −3.3 ± 0.3
4754 RAL-THA-05e671eb-31_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3c(c(cc4)Cl)C#N −3.3 ± 0.4
4755 ALP-POS-82da25a3-2_1 molecule c1cc2cncc(c2cc1CO)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −3.2 ± 0.5
4756 MAT-POS-45b13633-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)C[NH3+] −3.2 ± 0.3
4757 MAK-UNK-c749d764-28_3 molecule c1ccc2c(c1)cncc2N(C=O)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F −3.2 ± 0.6
4758 ALP-POS-67d5babe-2_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)NC[C@H]5CCS(=O)(=O)C5 −3.2 ± 0.5
4759 EDG-MED-ba1ac7b9-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]5CO −3.2 ± 0.4
4760 KAD-UNI-cb0f2bbc-20_1 molecule Cn1cc(cn1)N2CC[C@@H](C2)C[NH2+]C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −3.2 ± 0.1
4761 EDG-MED-90036822-85_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5C[C@H]([C@@H](C5)F)O −3.2 ± 0.6
4762 EDG-MED-90036822-66_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cn[nH]c5F −3.2 ± 0.7
4763 MAK-UNK-c749d764-22_7 molecule C[C@@H](C[NH2+]C[C@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −3.2 ± 0.2
4764 EDG-MED-ba1ac7b9-25_3 molecule C[C@@H]1CN(CC[N@H+]1CCO)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −3.23 ± 0.09
4765 ALP-POS-67d5babe-1_7 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC[N@H+]5CC[C@H]6CS(=O)(=O)C[C@@H]6C5 −3.2 ± 0.3
4766 MAT-POS-a3f7f96a-8_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5cc6c(nc5)OCC(=O)N6 −3.2 ± 0.4
4767 EDJ-MED-1981ceba-3_2 molecule COC1CN(C1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −3.2 ± 0.2
4768 EDJ-MED-015fb6b4-1_1 molecule CNC(=O)CN1C[C@@](c2cc(ccc2C1=O)Cl)(C(=O)Nc3cncc4c3cccc4)OC −3.2 ± 0.4
4769 JOH-UNI-f51e3bbc-1_1 molecule c1ccc2c(c1)c(c[nH]c2=O)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −3.22 ± 0.10
4770 EDJ-MED-670ad2ee-4_1 molecule C[C@]1(C[N@@](Cc2c1cc(cc2)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C −3.2 ± 0.5
4771 ALF-EVA-07677224-6_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)c5cnns5 −3.2 ± 0.3
4772 EDJ-MED-ee07cf00-9_2 molecule c1ccc(cc1)c2nnn(n2)CC(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −3.21 ± 0.09
4773 KAD-UNI-cb0f2bbc-23_1 molecule CNS(=O)(=O)c1cc(ccc1F)C[NH2+]C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −3.2 ± 0.1
4774 ALP-POS-67d5babe-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)NC[C@@H]5CCS(=O)(=O)C5 −3.2 ± 0.4
4775 RAL-THA-05e671eb-34_2 molecule Cc1cccc2c1[C@H](CCO2)C(=O)Nc3cncc4c3cccc4 −3.2 ± 0.4
4776 ALP-POS-a9ad2217-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3ccc(c(c3)Cl)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 −3.2 ± 0.5
4777 BEN-DND-a02b439d-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@](Cc4c3cc(c(c4)Cl)Cl)CC(F)(F)F −3.2 ± 0.2
4778 ALP-UNI-3496895b-5_8 molecule C[C@H]1C[N@](CC[C@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −3.2 ± 0.5
4779 DAR-DIA-9e4459de-13_11 molecule c1cc2c(c(c1)NCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@@H]7CCC(=O)NC7=O)O −3.2 ± 0.2
4780 MIC-UNK-460e637d-2_2 molecule C[N@H+]1CCN(C[C@@H]1CO[C@@H]2CC(=O)N2)C(=O)Cc3cncc4c3cccc4 −3.2 ± 0.6
4781 MAT-POS-a13804f0-1_2 molecule Cc1nc2n(n1)C[C@H](CC2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −3.18 ± 0.08
4782 BEN-DND-a02b439d-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(c(c4)Cl)Cl)CC(F)(F)F −3.2 ± 0.1
4783 ALF-EVA-07677224-4_15 molecule C[C@@H]1[C@H](CCO1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −3.2 ± 0.3
4784 MAT-POS-8293a91a-3_1 molecule c1cc2cncc(c2cc1C(F)(F)F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −3.2 ± 0.5
4785 ERI-UCB-b3e6b0c2-17_1 molecule C[N@@]1C[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3ccc(c4)OCCOC −3.2 ± 0.4
4786 ALF-EVA-b701bd13-1_1 molecule CC(=O)Nc1ccc2cncc(c2c1)NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl −3.2 ± 0.1
4787 RAL-THA-05e671eb-36_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3c(ccc4)C#N −3.2 ± 0.3
4788 EDG-MED-ba1ac7b9-15_3 molecule C[C@@H]1C[N@H+](CCN1C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C −3.15 ± 0.09
4789 MIC-UNK-91acba05-6_2 molecule CN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −3.15 ± 0.10
4790 ALF-EVA-b701bd13-5_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCCNc4c3cc(c(c4)Cl)Cl −3.1 ± 0.1
4791 ALP-UNI-8e43a71e-2_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H]6[C@@H]5CCC[N@@H+]6CCO −3.14 ± 0.08
4792 ALF-EVA-82cf4849-12_1 molecule CO[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)OC5COC5 −3.1 ± 0.2
4793 MAT-POS-61f37a1a-11_2 molecule COC(=O)CCc1c(con1)C[NH2+]C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −3.13 ± 0.10
4794 MAT-POS-4223bc15-9_13 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)[C@H]5CCC[C@H]5O −3.1 ± 0.3
4795 EDG-MED-90036822-75_1 molecule C[N@@H+]1C[C@@H](C[C@H]1C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)F −3.1 ± 0.5
4796 EDJ-MED-923a35c2-2_2 molecule CO[C@]1(C[N@@](Cc2c1cc(c(c2)F)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C −3.1 ± 0.1
4797 EDJ-MED-670ad2ee-9_2 molecule CNS(=O)(=O)[N@]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cc(cc4)F)Cl −3.1 ± 0.2
4798 EDJ-MED-827e7cb4-4_2 molecule CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@H]3CNC(=O)c4c3cc(cc4F)F −3.1 ± 0.4
4799 EDG-MED-90036822-67_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(c5cnc[nH]5)(F)F −3.1 ± 0.5
4800 RAL-THA-58fba2bc-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCO −3.1 ± 0.2
Last updated 2021-06-04T18:13:56.580002+00:00
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