Microstates

Showing 601 through 700 of 771
Rank Microstate SMILES ΔG / kcal M-1
601 RIT-UNK-fa3975ff-1_1 molecule COc1ccnc(c1)NC(=O)[C@@H](C#N)c2cccc(c2)Cl −4.6 ± 0.2
602 VLA-UCB-1dbca3b4-1_2 molecule c1ccc2c(c1)[C@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl −4.6 ± 0.2
603 BEN-DND-1e24cf73-5_1 molecule c1ccc(c(c1)n2cncc2NC(=O)Cc3cccc(c3)Cl)F −4.6 ± 0.2
604 MAT-POS-0bc33984-1_1 molecule C[C@@H]1CCNC(=O)[C@@H]1NC(=O)Cc2cccc(c2)Cl −4.56 ± 0.08
605 ALP-UNI-44c99a80-4_1 molecule c1ccc2c(c1)cncc2N(Cc3cnco3)C(=O)Cc4cccc(c4)Cl −4.6 ± 0.4
606 MIC-UNK-8373f97b-4_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@@H]3CCCC[C@@H]3NC2=O −4.5 ± 0.1
607 ALP-POS-8b8a49e1-7_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCC(=O)C2 −4.5 ± 0.2
608 JAN-GHE-83b26c96-10_1 molecule Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)[NH+](C)C −4.5 ± 0.2
609 JAG-UCB-a3ef7265-5_1 molecule Cc1c(cnn1C)NC(=O)Cc2cccc(c2F)Cl −4.5 ± 0.1
610 PET-UNK-f92d7c0c-3_1 molecule CN([C@H]1CCOC1)C(=O)Cc2cccc(c2)Cl −4.5 ± 0.2
611 DAR-DIA-076fb6ea-1_1 molecule C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −4.5 ± 0.2
612 MIC-UNK-8373f97b-4_3 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@H]3CCCC[C@@H]3NC2=O −4.5 ± 0.1
613 JOH-UNI-a38a7bdd-5_2 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@@H]4F −4.5 ± 0.2
614 EDJ-MED-ee07cf00-15_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cc4ccc(cc4)n5cnnn5 −4.49 ± 0.09
615 NAU-LAT-e1818702-1_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2nncn2C3CC3 −4.5 ± 0.1
616 RUB-POS-1325a9ea-5_1 molecule Cc1cccc2c1cncc2NC(=O)Cc3cccc(c3)Cl −4.47 ± 0.05
617 MAK-UNK-ffc90da7-9_4 molecule C[C@H]1[C@H](CCO1)SC[C@@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl −4.5 ± 0.2
618 EDJ-MED-c8e7a002-5_1 molecule Cc1cc(nc2c1c(n[nH]2)NC(=O)Cc3cccc(c3)Cl)C(F)(F)F −4.5 ± 0.2
619 JOH-UNI-6fede743-4_1 molecule c1ccc2c(c1)c[nH]c(=O)c2NC(=O)Cc3cccc(c3)Cl −4.5 ± 0.1
620 DAR-DIA-56cf811e-6_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C(F)(F)F −4.5 ± 0.2
621 MIC-UNK-fc94cdb5-1_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CC(=O)NC2=O −4.5 ± 0.2
622 JAG-UCB-a3ef7265-2_1 molecule Cn1cnnc1NC(=O)Cc2cccc(c2F)Cl −4.4 ± 0.2
623 MAK-UNK-f203cb68-5_2 molecule Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2c3ccncc3NC(=O)C)Cl −4.4 ± 0.4
624 JOH-UNI-a38a7bdd-5_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@@H]4F −4.4 ± 0.2
625 JOH-UNI-6fede743-2_1 molecule c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C(F)F −4.4 ± 0.2
626 MIC-UNK-5a93dd5f-4_2 molecule CC(=O)NC1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −4.4 ± 0.3
627 MIC-UNK-8373f97b-4_6 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCCC[C@H]3NC2=O −4.3 ± 0.2
628 BAR-COM-ebf5acce-10_1 molecule Cc1ccncc1N(CC[C@H](CO)[NH3+])C(=O)Cc2cccc(c2)Cl −4.3 ± 0.3
629 MIC-UNK-8373f97b-5_7 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@H]3CCC[C@H]3NC2=O −4.3 ± 0.1
630 MAK-UNK-c749d764-6_2 molecule C[C@H](C[NH2+]CCCO)[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −4.3 ± 0.2
631 JAN-GHE-d851b096-1_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)NC(=O)C=C −4.3 ± 0.2
632 JAN-GHE-83b26c96-1_2 molecule CC[C@H](c1cccc(c1)Cl)C(=O)Nc2cnncc2C −4.3 ± 0.2
633 BRU-CON-67e07230-1_1 molecule C[C@@H](c1cccc(c1)Cl)C(=O)Nc2nncn2C3CC3 −4.3 ± 0.1
634 BAR-COM-0f94fc3d-38_1 molecule CC[C@@](c1cccc(c1)Cl)(C(=O)Nc2cnccc2C)O −4.2 ± 0.2
635 RUB-POS-1325a9ea-22_1 molecule c1ccc2c(c1)C(=[NH+]C2=O)NC(=O)Cc3cccc(c3)Cl −4.2 ± 0.2
636 VLA-UCB-05e51b3f-2_2 molecule Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)[NH+]3CCN(CC3)C(=O)C −4.2 ± 0.2
637 ALP-POS-90e38439-2_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCNC2=O −4.2 ± 0.1
638 RUB-POS-1325a9ea-7_2 molecule c1ccc2c(c1)CNC(=O)[C@H]2NC(=O)Cc3cccc(c3)Cl −4.2 ± 0.1
639 ALP-UNI-44c99a80-1_1 molecule c1ccc2c(c1)cncc2N(Cc3cnc[nH]3)C(=O)Cc4cccc(c4)Cl −4.2 ± 0.2
640 MAT-POS-4211dce8-1_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)Cc3cccc(c3)Cl −4.1 ± 0.2
641 MAK-UNK-ffc90da7-7_3 molecule CC(C)OC[C@@H]([C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)[NH2+]C −4.1 ± 0.6
642 AGN-NEW-c7b24fe3-1_1 molecule C=Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl −4.1 ± 0.1
643 JOH-UNI-3fc3434e-10_1 molecule CN(c1c2ccccc2cnc1CC(F)(F)F)C(=O)Cc3cccc(c3)Cl −4.1 ± 0.2
644 ADA-UNI-f8e79267-8_1 molecule CS(=O)(=O)NCC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 −4.1 ± 0.2
645 MIC-UNK-67d4a29a-3_1 molecule Cc1cccc2c1c(cnc2)N(C)C(=O)Cc3cccc(c3)Cl −4.0 ± 0.2
646 AGN-NEW-c7b24fe3-4_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cccnc2C#N −4.0 ± 0.1
647 EDJ-MED-c8e7a002-14_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccn3)[nH]n2 −4.0 ± 0.1
648 MIC-UNK-8373f97b-4_4 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@H]3CCCC[C@@H]3NC2=O −4.0 ± 0.2
649 JOH-UNI-a38a7bdd-9_2 molecule Cc1ccncc1N(C[C@H]2C[C@@H]2F)C(=O)Cc3cccc(c3)Cl −4.0 ± 0.1
650 MAT-POS-0bc33984-1_4 molecule C[C@H]1CCNC(=O)[C@H]1NC(=O)Cc2cccc(c2)Cl −3.99 ± 0.08
651 RUB-POS-1325a9ea-6_1 molecule c1ccc2c(c1)C[NH2+]C[C@@H]2NC(=O)Cc3cccc(c3)Cl −4.0 ± 0.3
652 PET-UNK-8df914d1-5_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncn2C3CC3 −3.9 ± 0.1
653 DAR-DIA-076fb6ea-14_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C[NH+]3CCCCC3 −3.9 ± 0.3
654 MAK-UNK-f203cb68-21_2 molecule Cc1ccncc1NC(=O)c2cc(c(cn2)NC(=O)[C@H](C)c3cccc(c3)Cl)C −3.9 ± 0.2
655 EDJ-MED-c8e7a002-9_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3cc(ccc3[nH]n2)F −3.9 ± 0.1
656 MAK-UNK-ffc90da7-4_3 molecule C[C@@H](C[NH2+]C[C@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −3.9 ± 0.3
657 EDJ-MED-ee07cf00-5_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)CNC(=O)c4ccc(cc4)C#N −3.86 ± 0.09
658 MIC-UNK-42806bd5-1_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCNC2=O −3.9 ± 0.1
659 DAR-DIA-076fb6ea-12_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C[NH+]4CCCCC4 −3.9 ± 0.4
660 NAU-LAT-a5c7d7cb-3_2 molecule Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)[NH+]3CCN(CC3)C(=O)C −3.9 ± 0.2
661 EDJ-MED-6e43a462-12_1 molecule CNc1ccc2[nH+]cc(n2c1)NC(=O)Cc3cccc(c3)Cl −3.8 ± 0.2
662 JAN-GHE-83b26c96-16_1 molecule CCCN(c1cccnc1)C(=O)Cc2cccc(c2)Cl −3.8 ± 0.1
663 JIN-POS-6dc588a4-8_1 molecule c1ccc2c(c1)c(no2)NC(=O)Cc3cccc(c3)Cl −3.8 ± 0.1
664 MAK-UNK-ffc90da7-1_2 molecule C[C@H](C[NH2+]CCCO)[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −3.8 ± 0.2
665 RUB-POS-1325a9ea-6_2 molecule c1ccc2c(c1)C[NH2+]C[C@H]2NC(=O)Cc3cccc(c3)Cl −3.8 ± 0.3
666 MIC-UNK-c66144cb-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](CCc3ccc(cc3)F)c4cccc(c4)Cl −3.8 ± 0.2
667 NAU-LAT-e1818702-9_1 molecule c1ccc(cc1)Cn2cnnc2NC(=O)Cc3cccc(c3)Cl −3.8 ± 0.2
668 BEN-DND-1e24cf73-3_1 molecule Cc1[nH+]cc(n1c2ccccc2)NC(=O)Cc3cccc(c3)Cl −3.7 ± 0.2
669 MIC-UNK-8373f97b-5_5 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@@H]3CCC[C@H]3NC2=O −3.7 ± 0.2
670 BAR-COM-ebf5acce-1_1 molecule Cc1ccncc1N(CC2(CC2)O)C(=O)Cc3cccc(c3)Cl −3.7 ± 0.2
671 JAG-UCB-a3ef7265-4_1 molecule Cc1nnc(n1C)NC(=O)Cc2cccc(c2F)Cl −3.7 ± 0.1
672 EDJ-MED-6e43a462-9_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2cc(cc3)Cl −3.7 ± 0.2
673 VLA-UCB-05e51b3f-3_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C[NH+]3CCN(CC3)C(=O)C −3.6 ± 0.4
674 MIC-UNK-8373f97b-4_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCCC[C@@H]3NC2=O −3.5 ± 0.2
675 MIC-UNK-8373f97b-2_2 molecule c1ccc2c(c1)[C@](C(=O)N2)(CC(=O)N)NC(=O)Cc3cccc(c3)Cl −3.5 ± 0.3
676 ALP-POS-8b8a49e1-6_2 molecule c1ccc2c(c1)[C@H](CC2=O)NC(=O)Cc3cccc(c3)Cl −3.49 ± 0.08
677 AGN-NEW-cce853d0-2_1 molecule Cc1c(cccn1)NC(=O)Cc2cccc(c2NC(=O)C=C)Cl −3.4 ± 0.2
678 JAN-GHE-f4ca5a00-12_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2nncn2C3CC3 −3.4 ± 0.1
679 JOH-UNI-ee5ed7c8-10_1 molecule CN(c1c2ccccc2cnc1CC(F)(F)F)C(=O)Cc3cccc(c3)Cl −3.4 ± 0.2
680 EDG-MED-0da5ad92-12_1 molecule Cc1cc(cnc1)NC(=O)Cc2cccc(c2)Cl −3.4 ± 0.1
681 MAT-POS-1e5f28a7-1_2 molecule Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)C(=O)OC −3.32 ± 0.08
682 JOH-UNI-50ce7ec3-1_1 molecule C=CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −3.2 ± 0.3
683 JOH-UNI-a38a7bdd-9_4 molecule Cc1ccncc1N(C[C@H]2C[C@H]2F)C(=O)Cc3cccc(c3)Cl −3.2 ± 0.1
684 MIC-UNK-5a93dd5f-12_8 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@]4CC[C@H](C4)[NH+]5CCCCC5 −3.2 ± 0.2
685 MIC-UNK-4c7b8ba7-1_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCCNC2=O −3.2 ± 0.1
686 RUB-POS-1325a9ea-23_2 molecule c1ccc2c(c1)[C@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl −3.1 ± 0.1
687 JAN-GHE-83b26c96-8_1 molecule CCC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C −3.13 ± 0.08
688 JOH-UNI-a38a7bdd-8_1 molecule Cc1ccncc1N(C[C@@H]2C[C@@H]2C(F)(F)F)C(=O)Cc3cccc(c3)Cl −3.1 ± 0.2
689 EDJ-MED-b24713dc-1_1 molecule Cc1ccn2c(c1)[nH+]cc2NC(=O)Cc3cccc(c3)Cl −3.1 ± 0.2
690 EDJ-MED-6e43a462-4_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2cccn3 −3.1 ± 0.2
691 EDJ-MED-50fe53e8-4_1 molecule c1ccn2c(c1)c[nH+]c2NC(=O)Cc3cccc(c3)Cl −3.1 ± 0.1
692 PET-UNK-bbe8d7ff-2_1 molecule Cc1ccncc1N(CC#N)C(=O)Cc2cccc(c2)Cl −3.0 ± 0.2
693 RUB-POS-1325a9ea-21_1 molecule c1ccc2c(c1)CS(=O)(=O)C[C@@H]2NC(=O)Cc3cccc(c3)Cl −3.0 ± 0.3
694 MIC-UNK-8373f97b-5_8 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@H]3CCC[C@H]3NC2=O −3.0 ± 0.1
695 NAU-LAT-a5c7d7cb-11_1 molecule Cn1c2ccccc2c(n1)NC(=O)Cc3cccc(c3)Cl −3.0 ± 0.1
696 BEN-DND-1e24cf73-7_1 molecule Cc1[nH+]cc(n1c2cccc(c2)OC)NC(=O)Cc3cccc(c3)Cl −2.9 ± 0.2
697 BAR-COM-ebf5acce-3_1 molecule CC[C@H](CN(c1cnccc1C)C(=O)Cc2cccc(c2)Cl)O −2.9 ± 0.2
698 EDJ-MED-c8e7a002-16_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3cnccc3[nH]n2 −2.9 ± 0.1
699 BAR-COM-ebf5acce-13_1 molecule Cc1ccncc1N(CC2(COC2)C#N)C(=O)Cc3cccc(c3)Cl −2.8 ± 0.2
700 MIC-UNK-4c7b8ba7-1_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCCNC2=O −2.8 ± 0.1
Last updated 2021-11-12T06:17:11.317694+00:00
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