Microstates

Showing 1701 through 1789 of 1789
Rank Microstate SMILES ΔG / kcal M-1
1701 EN300-260658_1_1 molecule CC(=O)NC[C@@H]1CCN(C1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.7 ± 0.3
1702 EN300-52528_2_1 molecule CCN1CC[NH+](CC1)CC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.7 ± 0.4
1703 EN300-299920_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5C[C@H](C([C@H](C5)O)O)O −5.6 ± 0.3
1704 EN300-299920_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5C[C@H](C([C@H](C5)O)O)O −5.6 ± 0.3
1705 EN300-6732040_2_1 molecule Cc1c(c(n(n1)C)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)N −5.6 ± 0.3
1706 MAT-POS-b3e365b9-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −5.6 ± 0.2
1707 EN300-7355117_1_1 molecule C[NH+]1CC2(C1)CCN(C[C@@H]2CO)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −5.6 ± 0.4
1708 EN300-1644723_2_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H]5[C@H]6[C@@H]5COCC6 −5.6 ± 0.2
1709 MAK-UNK-8be7dca9-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3c4cc(ccc4OC[C@@H]3C[NH3+])Cl −5.6 ± 0.4
1710 EN300-05841_1_2 molecule CN([C@H]1CCS(=O)(=O)C1)C(=O)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.6 ± 0.6
1711 EN300-6489145_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CCNS(=O)(=O)CC5 −5.6 ± 0.3
1712 JOH-UNI-f51e3bbc-2_1 molecule COc1c2ccccc2c(cn1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −5.6 ± 0.1
1713 VLA-UCB-1dbca3b4-14_2 molecule C[C@]1(c2cc(ccc2OCC1=O)Cl)C(=O)Nc3cncc4c3cccc4 −5.6 ± 0.2
1714 EN300-31210_2_2 molecule C[C@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NS(=O)(=O)C −5.6 ± 0.4
1715 EN300-191904_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CCn5cnnn5 −5.5 ± 0.1
1716 ALP-UNI-4b8a177c-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3c(ccc4O)Cl −5.5 ± 0.2
1717 EN300-172020_2_2 molecule Cn1cc(cn1)C[C@H](C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −5.4 ± 0.2
1718 MAK-UNK-8be7dca9-9_2 molecule c1cc2c(cc1C(=O)[O-])cncc2NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −5.4 ± 0.2
1719 EN300-142412_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CCCCC(=O)N −5.4 ± 0.2
1720 MAK-UNK-8be7dca9-7_2 molecule c1cc2cncc(c2cc1C(=O)[O-])NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −5.4 ± 0.2
1721 EN300-31387_2_1 molecule CS(=O)(=O)CCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.3 ± 0.2
1722 DAR-DIA-6a508060-8_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4)C5CC5 −5.3 ± 0.2
1723 EN300-182725_2_2 molecule C[C@H]([C@@H](C)S(=O)(=O)C)C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.3 ± 0.2
1724 EN300-12929_2_1 molecule Cc1cc(no1)OCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.3 ± 0.2
1725 EN300-74706_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)C[NH+]5CCC(CC5)C(=O)N −5.3 ± 0.5
1726 BEN-DND-c852c98b-3_2 molecule CC(C)(c1ccc2cncc(c2c1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl)O −5.2 ± 0.2
1727 EN300-171215_2_1 molecule C[C@@H]1CS(=O)(=O)CCN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.2 ± 0.3
1728 EN300-171215_2_1 molecule C[C@@H]1CS(=O)(=O)CCN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.2 ± 0.3
1729 DAR-DIA-6a508060-13_1 molecule CS(=O)(=O)NCC[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.2 ± 0.3
1730 EN300-227055_2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)C[C@H]5CC(=O)NC5=O −5.2 ± 0.2
1731 MAK-UNK-8be7dca9-3_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3c4cc(ccc4OC[C@H]3C[NH3+])Cl −5.2 ± 0.3
1732 EN300-30572_2_1 molecule CS(=O)(=O)NCCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.1 ± 0.5
1733 EN300-1296824_2_1 molecule C[C@@](CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(COC)O −5.0 ± 0.2
1734 EN300-33657_2_1 molecule CC(=O)N(C)CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −4.9 ± 0.2
1735 EN300-30397_2_2 molecule C[C@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)n5cncn5 −4.9 ± 0.2
1736 EN300-30397_2_2 molecule C[C@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)n5cncn5 −4.9 ± 0.2
1737 EN300-16091_2_2 molecule CCS(=O)(=O)[N@]1CCC[C@H]1C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −4.9 ± 0.3
1738 EN300-7456948_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)Cc5cccnn5 −4.9 ± 0.2
1739 EN300-05841_1_1 molecule CN([C@@H]1CCS(=O)(=O)C1)C(=O)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −4.9 ± 0.5
1740 EN300-298552_2_2 molecule CO[C@H]([C@@H]1CCOC1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −4.9 ± 0.5
1741 VLA-UCB-34f3ed0c-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)NCc5ccn[nH]5 −4.8 ± 0.3
1742 MAK-UNK-8be7dca9-1_2 molecule c1cc2c(cc1CN3CC[NH2+]CC3)cncc2NC(=O)[C@H]4CCOc5c4cc(cc5)Cl −4.8 ± 0.3
1743 BEN-BAS-5c03e89e-1_4 molecule CC(C)([C@H]1COc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl)O −4.7 ± 0.2
1744 EN300-863933_2_1 molecule C[C@@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)N(C)C(=O)C −4.7 ± 0.2
1745 JOH-UNI-f51e3bbc-2_2 molecule COc1c2ccccc2c(cn1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −4.7 ± 0.2
1746 EN300-43047_2_1 molecule CC(=O)N[C@@H](CC=C)C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −4.6 ± 0.2
1747 MAK-UNK-8be7dca9-8_2 molecule c1cc2cncc(c2cc1CC(=O)[O-])NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −4.6 ± 0.2
1748 EN300-6474064_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC(C5)c6n[n-]nn6 −4.6 ± 0.4
1749 EN300-315453_2_1 molecule Cc1cncn1CC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −4.5 ± 0.2
1750 EN300-36855_2_1 molecule CN(CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)c5cnccn5 −4.5 ± 0.2
1751 EN300-201553_2_1 molecule Cn1cc(cn1)OCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −4.4 ± 0.2
1752 EN300-201553_2_1 molecule Cn1cc(cn1)OCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −4.4 ± 0.2
1753 JOH-SUS-a69c159d-3_2 molecule c1ccc2c(c1)c(cnc2C(F)F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −4.3 ± 0.3
1754 EN300-705386_2_1 molecule COC[C@@H]1C[C@H]1C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −4.3 ± 0.2
1755 EN300-705386_2_1 molecule COC[C@@H]1C[C@H]1C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −4.3 ± 0.2
1756 MAK-UNK-83e0a0b4-2_2 molecule c1cc2c(cc1CN3CC[NH2+]CC3)cncc2N(CCNC4C[NH2+]C4)C(=O)[C@H]5CCOc6c5cc(cc6)Cl −4.3 ± 0.6
1757 MAK-UNK-8be7dca9-10_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[C@@H](Oc4c3cc(cc4)Cl)C(=O)[O-] −4.2 ± 0.1
1758 EN300-6739879_2_3 molecule C[C@@H]1CCN([C@H]2[C@@H]1CNC2=O)C(=O)CC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −4.2 ± 0.4
1759 NAU-LAT-b7d8c353-8_2 molecule c1cc(c2cncc(c2c1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl)C[NH3+] −4.1 ± 0.3
1760 EN300-132523_2_1 molecule C[N@](CCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)S(=O)(=O)C −4.1 ± 0.4
1761 EN300-223964_2_1 molecule CC[C@@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)[NH+](C)C −4.1 ± 0.3
1762 EN300-207873_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CC5(CC5)O −4.1 ± 0.1
1763 EN300-68889_2_1 molecule CCNC(=O)CCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −4.1 ± 0.2
1764 EN300-306047_2_1 molecule Cn1cc(nn1)CCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −4.0 ± 0.2
1765 MAK-UNK-8be7dca9-6_2 molecule c1cc(c2cncc(c2c1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl)C[NH3+] −4.0 ± 0.2
1766 EN300-152913_2_1 molecule CN(C)c1nc(on1)CCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −3.9 ± 0.2
1767 EN300-67073_2_2 molecule CC(=O)N[C@](C)(C1CC1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −3.9 ± 0.3
1768 JOH-UNI-f51e3bbc-1_1 molecule c1ccc2c(c1)c(c[nH]c2=O)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −3.8 ± 0.2
1769 EN300-27268_2_1 molecule Cc1nc(on1)CCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −3.8 ± 0.2
1770 EN300-6762327_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H](Cc5ccccn5)O −3.8 ± 0.2
1771 EN300-223491_2_1 molecule Cn1cnn(c1=O)CCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −3.8 ± 0.2
1772 JOH-UNI-f51e3bbc-1_2 molecule c1ccc2c(c1)c(c[nH]c2=O)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −3.8 ± 0.3
1773 JOH-SUS-a69c159d-4_2 molecule c1ccc2c(c1)c(cnc2C(F)(F)F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −3.7 ± 0.2
1774 EN300-31210_2_1 molecule C[C@@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NS(=O)(=O)C −3.7 ± 0.3
1775 JOH-UNI-f51e3bbc-3_2 molecule c1ccc2c(c1)c[nH]c(=O)c2NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −3.6 ± 0.3
1776 JAG-UCB-706446eb-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)[O-] −3.5 ± 0.2
1777 EN300-10402_2_2 molecule CS(=O)(=O)[N@]1CCC[C@H]1C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −3.5 ± 0.2
1778 EN300-51071_2_1 molecule CC(C)(C)NS(=O)(=O)CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −3.3 ± 0.4
1779 VLA-UCB-50c39ae8-4_1 molecule CC(=O)N1CC[NH+](CC1)CC(=O)N(c2cncc3c2cccc3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl −3.2 ± 0.4
1780 EN300-1725538_2_2 molecule Cn1cc(nc1)C[C@H](C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −3.2 ± 0.2
1781 EN300-259694_2_1 molecule CCO[C@@]1(CCOC1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −3.0 ± 0.2
1782 EN300-6498076_2_1 molecule Cc1c(c(=O)ccn1CC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)[O-] −2.9 ± 0.2
1783 EN300-24014_2_2 molecule CS(=O)(=O)[N@]1CCCC[C@H]1C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −2.6 ± 0.3
1784 EN300-65383_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CCn5cc[nH]c(=O)c5=O −2.5 ± 0.2
1785 EN300-05841_2_2 molecule CN([C@H]1CCS(=O)(=O)C1)C(=O)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −2.2 ± 0.6
1786 EN300-6729572_2_1 molecule C[C@@H]([C@@H]1C[C@@H]1C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −1.8 ± 0.2
1787 MAK-UNK-8be7dca9-10_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[C@@H](Oc4c3cc(cc4)Cl)C(=O)[O-] −0.7 ± 0.3
1788 MAK-UNK-8be7dca9-10_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[C@H](Oc4c3cc(cc4)Cl)C(=O)[O-] −0.5 ± 0.4
1789 EN300-128750_2_1 molecule CC(=O)N(C)CCCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 7.1 ± 0.3
Last updated 2021-01-31T08:14:44.010582+00:00
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