Microstates

Showing 701 through 771 of 771
Rank Microstate SMILES ΔG / kcal M-1
701 MAK-UNK-c749d764-22_3 molecule C[C@@H](C[NH2+]C[C@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −2.8 ± 0.3
702 JIN-POS-6dc588a4-5_1 molecule c1ccc2c(c1)c(c[nH]2)NC(=O)Cc3cccc(c3)Cl −2.8 ± 0.1
703 NAU-LAT-a5c7d7cb-13_2 molecule c1ccc2c(c1)[C@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl −2.8 ± 0.1
704 JOH-UNI-ee5ed7c8-11_1 molecule c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)CC(F)(F)F −2.7 ± 0.2
705 MIC-UNK-8373f97b-4_5 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@@H]3CCCC[C@H]3NC2=O −2.7 ± 0.1
706 EDJ-MED-c8e7a002-10_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3ccc(cc3[nH]n2)F −2.6 ± 0.1
707 EDJ-MED-cf4b0d25-2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH2+]C[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 −2.63 ± 0.10
708 EDJ-MED-6e43a462-11_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2CCCC3 −2.6 ± 0.2
709 BAR-COM-ebf5acce-9_1 molecule Cc1ccncc1N(C[C@@]2(C[C@@]2(C)[NH3+])C)C(=O)Cc3cccc(c3)Cl −2.6 ± 0.2
710 JAN-GHE-83b26c96-9_2 molecule Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)C(C)C −2.6 ± 0.2
711 MIC-UNK-5a93dd5f-6_2 molecule CC(=O)N(C)C1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −2.6 ± 0.2
712 EDJ-MED-b24713dc-4_1 molecule Cc1cccn2c1[nH+]cc2NC(=O)Cc3cccc(c3)Cl −2.5 ± 0.2
713 MAK-UNK-f203cb68-20_1 molecule Cc1ccncc1NC(=O)c2c(c(ccn2)C)NC(=O)[C@@H](C)c3cccc(c3)Cl −2.5 ± 0.2
714 RUB-POS-1325a9ea-24_1 molecule CC1([C@@H](c2ccccc2N1)NC(=O)Cc3cccc(c3)Cl)C −2.5 ± 0.2
715 ALP-POS-90e38439-1_2 molecule c1ccc2c(c1)[C@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl −2.4 ± 0.1
716 MAK-UNK-ffc90da7-4_1 molecule C[C@@H](C[NH2+]C[C@@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −2.4 ± 0.2
717 JAN-GHE-83b26c96-2_1 molecule C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C −2.4 ± 0.1
718 ADA-UCB-6c2cb422-10_1 molecule COc1ccccc1C[NH2+][C@@H](c2cccc(c2)Cl)C(=O)Nc3cc(=O)[nH]c4c3cccc4 −2.4 ± 0.2
719 MAK-UNK-f203cb68-2_2 molecule C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2Cc3ccncc3NC(=O)C −2.4 ± 0.2
720 RUB-POS-1325a9ea-24_2 molecule CC1([C@H](c2ccccc2N1)NC(=O)Cc3cccc(c3)Cl)C −2.4 ± 0.2
721 EDJ-MED-b24713dc-3_1 molecule Cc1ccc2[nH+]cc(n2c1)NC(=O)Cc3cccc(c3)Cl −2.3 ± 0.2
722 JOH-UNI-3fc3434e-11_1 molecule c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)CC(F)(F)F −2.3 ± 0.2
723 BEN-DND-1e24cf73-2_1 molecule Cc1ccccc1n2cncc2NC(=O)Cc3cccc(c3)Cl −2.3 ± 0.2
724 EDJ-MED-6e43a462-13_1 molecule CN(C)c1ccc2[nH+]cc(n2c1)NC(=O)Cc3cccc(c3)Cl −2.2 ± 0.2
725 MIC-UNK-5a93dd5f-4_1 molecule CC(=O)NC1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −2.1 ± 0.2
726 MIC-UNK-5a93dd5f-12_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@]4CC[C@@H](C4)[NH+]5CCCCC5 −2.1 ± 0.2
727 MAK-UNK-f203cb68-22_1 molecule Cc1ccncc1NC(=O)c2cncc(c2C)NC(=O)[C@@H](C)c3cccc(c3)Cl −2.1 ± 0.2
728 MIC-UNK-5a93dd5f-9_1 molecule CN(C)[C@@H]1CC[N@@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −2.0 ± 0.2
729 EDJ-MED-c8e7a002-11_1 molecule c1ccc2c(c1)c(n[nH]2)NC(=O)Cc3cccc(c3)Cl −2.0 ± 0.1
730 MAT-POS-8293a91a-2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@@H](O4)C(=O)N5CCCC5 −1.92 ± 0.09
731 MAK-UNK-ffc90da7-4_4 molecule C[C@H](C[NH2+]C[C@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −1.9 ± 0.3
732 MAK-UNK-ffc90da7-1_1 molecule C[C@@H](C[NH2+]CCCO)[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −1.9 ± 0.2
733 MAK-UNK-ffc90da7-4_2 molecule C[C@H](C[NH2+]C[C@@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −1.7 ± 0.2
734 EDJ-MED-6e43a462-3_1 molecule COc1cccc2n1c(c[nH+]2)NC(=O)Cc3cccc(c3)Cl −1.6 ± 0.2
735 MAK-UNK-c749d764-22_1 molecule C[C@@H](C[NH2+]C[C@@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −1.5 ± 0.3
736 MIC-UNK-5a93dd5f-2_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCCC[C@@H]5C4 −1.5 ± 0.2
737 ADA-UNI-f8e79267-11_1 molecule C[NH2+]CC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 −1.5 ± 0.2
738 MIC-UNK-5a93dd5f-9_4 molecule CN(C)[C@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −1.5 ± 0.2
739 MAK-UNK-c749d764-22_2 molecule C[C@H](C[NH2+]C[C@@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −1.4 ± 0.2
740 MAK-UNK-f203cb68-21_1 molecule Cc1ccncc1NC(=O)c2cc(c(cn2)NC(=O)[C@@H](C)c3cccc(c3)Cl)C −1.3 ± 0.2
741 MIC-UNK-5a93dd5f-11_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4CCC(CC4)[NH+]5CCCCC5 −1.3 ± 0.3
742 EDJ-MED-c8e7a002-15_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3c(ccnc3Br)[nH]n2 −1.3 ± 0.1
743 BAR-COM-ebf5acce-6_1 molecule Cc1ccncc1N(C[C@@H](C(C)(C)O)[NH3+])C(=O)Cc2cccc(c2)Cl −1.3 ± 0.3
744 NAU-LAT-a5c7d7cb-10_1 molecule c1ccc2c(c1)c(n[nH]2)NC(=O)Cc3cccc(c3)Cl −1.0 ± 0.1
745 MIC-UNK-5a93dd5f-7_3 molecule CC(=O)N(C)[C@@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −0.9 ± 0.2
746 EDJ-MED-b24713dc-2_1 molecule Cc1cccc2n1c(c[nH+]2)NC(=O)Cc3cccc(c3)Cl −0.8 ± 0.1
747 MIC-UNK-5a93dd5f-9_3 molecule CN(C)[C@@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −0.7 ± 0.2
748 MAK-UNK-f203cb68-5_1 molecule Cc1ccncc1NC(=O)[C@@H](C)c2cccc(c2c3ccncc3NC(=O)C)Cl −0.6 ± 0.3
749 MIC-UNK-5a93dd5f-10_1 molecule CC(=O)N1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −0.5 ± 0.2
750 JOH-UNI-ee5ed7c8-7_1 molecule CN(c1cncc2c1cccc2)C(=O)[C@@H](CC#N)c3cccc(c3)Cl −0.5 ± 0.2
751 BEN-DND-02317c5c-9_1 molecule c1ccn2c(c1)c[nH+]c2NC(=O)Cc3cccc(c3)Cl −0.5 ± 0.1
752 MIC-UNK-5a93dd5f-5_4 molecule CC(=O)N[C@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −0.4 ± 0.2
753 JOH-UNI-3fc3434e-7_1 molecule CN(c1cncc2c1cccc2)C(=O)[C@@H](CC#N)c3cccc(c3)Cl −0.3 ± 0.2
754 MIC-UNK-5a93dd5f-5_3 molecule CC(=O)N[C@@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −0.3 ± 0.2
755 MIC-UNK-6ab519a7-1_1 molecule CC(=O)N1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −0.3 ± 0.2
756 NIR-THE-590dedc7-1_1 molecule CC(=O)N1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −0.2 ± 0.2
757 MIC-UNK-5a93dd5f-6_1 molecule CC(=O)N(C)C1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 0.2 ± 0.2
758 MIC-UNK-5a93dd5f-7_4 molecule CC(=O)N(C)[C@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 0.2 ± 0.2
759 MIC-UNK-5a93dd5f-7_2 molecule CC(=O)N(C)[C@H]1CC[N@@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 0.3 ± 0.2
760 MIC-UNK-5a93dd5f-5_2 molecule CC(=O)N[C@H]1CC[N@@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 0.3 ± 0.2
761 MIC-UNK-5a93dd5f-8_1 molecule C[NH+](C)C1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 0.4 ± 0.2
762 MIC-UNK-5a93dd5f-5_1 molecule CC(=O)N[C@@H]1CC[N@@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 0.6 ± 0.2
763 MAT-POS-d8472c4f-2_1 molecule COC(=O)[C@H]1CC[C@H](O1)C[NH2+][C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 0.68 ± 0.09
764 MIC-UNK-5a93dd5f-2_6 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH+]4C[C@@H]5CCCC[C@H]5C4 0.9 ± 0.2
765 MAK-UNK-ffc90da7-7_2 molecule CC(C)OC[C@H]([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)[NH2+]C 1.4 ± 0.4
766 MIC-UNK-5a93dd5f-1_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCC[C@@H]5C4 1.6 ± 0.2
767 NAU-LAT-a5c7d7cb-2_1 molecule CC(=O)N1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 1.6 ± 0.2
768 MAK-UNK-ffc90da7-7_1 molecule CC(C)OC[C@@H]([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)[NH2+]C 2.2 ± 0.5
769 MIC-UNK-5a93dd5f-9_2 molecule CN(C)[C@H]1CC[N@@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 2.4 ± 0.2
770 MIC-UNK-5a93dd5f-11_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH+]4CCC(CC4)[NH+]5CCCCC5 2.5 ± 0.2
771 MIC-UNK-5a93dd5f-7_1 molecule CC(=O)N(C)[C@@H]1CC[N@@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 5.2 ± 0.2
Last updated 2021-11-12T06:17:11.317694+00:00
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