Microstates

Showing 601 through 700 of 763
Rank Microstate SMILES ΔG / kcal M-1
601 EDJ-MED-6e43a462-9_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2cc(cc3)Cl −4.7 ± 0.2
602 EDJ-MED-c8e7a002-14_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccn3)[nH]n2 −4.7 ± 0.1
603 DAR-DIA-076fb6ea-14_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C[NH+]3CCCCC3 −4.6 ± 0.3
604 EDJ-MED-6e43a462-1_1 molecule COc1ccn2c(c1)[nH+]cc2NC(=O)Cc3cccc(c3)Cl −4.6 ± 0.2
605 JAN-GHE-83b26c96-2_1 molecule C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C −4.6 ± 0.1
606 MAK-UNK-ffc90da7-3_1 molecule CC(C)OC[C@@H](c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C −4.6 ± 0.2
607 MIC-UNK-5a93dd5f-3_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@H+]4CC[C@@H]5CCCC[C@@H]5C4 −4.6 ± 0.2
608 ALP-POS-90e38439-2_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCNC2=O −4.6 ± 0.1
609 ALP-POS-8b8a49e1-7_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCC(=O)C2 −4.6 ± 0.2
610 MAK-UNK-ffc90da7-7_3 molecule CC(C)OC[C@@H]([C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)[NH2+]C −4.6 ± 0.5
611 RUB-POS-1325a9ea-19_1 molecule CC(C)(C)c1ccncc1NC(=O)Cc2cccc(c2)Cl −4.5 ± 0.1
612 VLA-UCB-05e51b3f-3_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C[NH+]3CCN(CC3)C(=O)C −4.5 ± 0.3
613 MAT-POS-a13804f0-1_2 molecule Cc1nc2n(n1)C[C@H](CC2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −4.50 ± 0.09
614 MIC-UNK-8373f97b-4_5 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@@H]3CCCC[C@H]3NC2=O −4.5 ± 0.2
615 ADA-UNI-f8e79267-8_1 molecule CS(=O)(=O)NCC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 −4.5 ± 0.2
616 RUB-POS-1325a9ea-16_2 molecule c1ccc2c(c1)[C@H](CC2=O)NC(=O)Cc3cccc(c3)Cl −4.5 ± 0.1
617 EDJ-MED-c8e7a002-12_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cccc3c2[nH]nc3 −4.5 ± 0.1
618 JAG-UCB-a3ef7265-15_1 molecule Cc1nnc(n1C)NC(=O)Cc2cccc(c2)Cl −4.5 ± 0.1
619 EDJ-MED-6e43a462-2_1 molecule COc1ccc2[nH+]cc(n2c1)NC(=O)Cc3cccc(c3)Cl −4.5 ± 0.2
620 MIC-UNK-5a93dd5f-3_16 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@H]5C4 −4.5 ± 0.2
621 MIC-UNK-8373f97b-4_4 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@H]3CCCC[C@@H]3NC2=O −4.4 ± 0.2
622 NAU-LAT-e1818702-1_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2nncn2C3CC3 −4.4 ± 0.1
623 BEN-DND-1e24cf73-1_1 molecule c1ccc(cc1)n2cncc2NC(=O)Cc3cccc(c3)Cl −4.4 ± 0.1
624 MAK-UNK-c749d764-6_2 molecule C[C@H](C[NH2+]CCCO)[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −4.4 ± 0.3
625 MAT-POS-a13804f0-1_4 molecule Cc1nc2n(n1)C[C@H](CC2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −4.39 ± 0.09
626 JOH-UNI-a38a7bdd-9_2 molecule Cc1ccncc1N(C[C@H]2C[C@@H]2F)C(=O)Cc3cccc(c3)Cl −4.4 ± 0.2
627 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
628 JOH-UNI-abfda500-4_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)[O-] −4.4 ± 0.1
629 EDJ-MED-6e43a462-12_1 molecule CNc1ccc2[nH+]cc(n2c1)NC(=O)Cc3cccc(c3)Cl −4.4 ± 0.2
630 EDJ-MED-6e43a462-8_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2cc(cc3)F −4.3 ± 0.2
631 RUB-POS-1325a9ea-7_1 molecule c1ccc2c(c1)CNC(=O)[C@@H]2NC(=O)Cc3cccc(c3)Cl −4.3 ± 0.1
632 JOH-UNI-3fc3434e-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](CC#N)c3cccc(c3)Cl −4.3 ± 0.1
633 EDJ-MED-ee07cf00-6_1 molecule Cn1cc(cn1)C2=NO[C@@H](C2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −4.31 ± 0.09
634 EDJ-MED-ee07cf00-4_2 molecule C[C@H](C(=O)N[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 −4.28 ± 0.09
635 MIC-UNK-8373f97b-5_3 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@H]3CCC[C@@H]3NC2=O −4.3 ± 0.1
636 ALP-UNI-44c99a80-1_1 molecule c1ccc2c(c1)cncc2N(Cc3cnc[nH]3)C(=O)Cc4cccc(c4)Cl −4.3 ± 0.2
637 MAT-POS-0bc33984-1_2 molecule C[C@H]1CCNC(=O)[C@@H]1NC(=O)Cc2cccc(c2)Cl −4.26 ± 0.08
638 JOH-UNI-a38a7bdd-6_4 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@H]4C(F)(F)F −4.3 ± 0.3
639 MAK-UNK-f203cb68-22_2 molecule Cc1ccncc1NC(=O)c2cncc(c2C)NC(=O)[C@H](C)c3cccc(c3)Cl −4.2 ± 0.2
640 RUB-POS-1325a9ea-6_1 molecule c1ccc2c(c1)C[NH2+]C[C@@H]2NC(=O)Cc3cccc(c3)Cl −4.2 ± 0.3
641 MAK-UNK-f203cb68-3_1 molecule Cc1ccncc1NC(=O)C[C@@H](c2cccc(c2)Cl)C(=O)Nc3cnccc3C −4.2 ± 0.2
642 RUB-POS-1325a9ea-24_2 molecule CC1([C@H](c2ccccc2N1)NC(=O)Cc3cccc(c3)Cl)C −4.2 ± 0.2
643 ADA-UNI-f8e79267-7_2 molecule CS(=O)(=O)NCCO[C@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 −4.2 ± 0.3
644 VLA-UCB-05e51b3f-2_2 molecule Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)[NH+]3CCN(CC3)C(=O)C −4.2 ± 0.2
645 MIC-UNK-4c7b8ba7-1_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCCNC2=O −4.2 ± 0.1
646 MIC-UNK-8373f97b-4_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCCC[C@@H]3NC2=O −4.2 ± 0.2
647 NAU-LAT-a5c7d7cb-3_2 molecule Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)[NH+]3CCN(CC3)C(=O)C −4.1 ± 0.2
648 EDJ-MED-b24713dc-1_1 molecule Cc1ccn2c(c1)[nH+]cc2NC(=O)Cc3cccc(c3)Cl −4.1 ± 0.2
649 EDJ-MED-6e43a462-11_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2CCCC3 −4.1 ± 0.2
650 BAR-COM-ebf5acce-1_1 molecule Cc1ccncc1N(CC2(CC2)O)C(=O)Cc3cccc(c3)Cl −4.1 ± 0.2
651 EDJ-MED-c8e7a002-16_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3cnccc3[nH]n2 −4.1 ± 0.1
652 JIN-POS-6dc588a4-8_1 molecule c1ccc2c(c1)c(no2)NC(=O)Cc3cccc(c3)Cl −4.1 ± 0.1
653 RUB-POS-1325a9ea-5_1 molecule Cc1cccc2c1cncc2NC(=O)Cc3cccc(c3)Cl −4.10 ± 0.04
654 ALP-POS-8b8a49e1-6_2 molecule c1ccc2c(c1)[C@H](CC2=O)NC(=O)Cc3cccc(c3)Cl −4.08 ± 0.09
655 JOH-UNI-ee5ed7c8-11_1 molecule c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)CC(F)(F)F −4.1 ± 0.2
656 MAK-UNK-f203cb68-22_1 molecule Cc1ccncc1NC(=O)c2cncc(c2C)NC(=O)[C@@H](C)c3cccc(c3)Cl −4.1 ± 0.2
657 MIC-UNK-5a93dd5f-5_3 molecule CC(=O)N[C@@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −4.1 ± 0.2
658 BEN-DND-1e24cf73-3_1 molecule Cc1[nH+]cc(n1c2ccccc2)NC(=O)Cc3cccc(c3)Cl −4.1 ± 0.2
659 MAK-UNK-f203cb68-2_1 molecule C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2Cc3ccncc3NC(=O)C −4.0 ± 0.2
660 MAK-UNK-c749d764-22_1 molecule C[C@@H](C[NH2+]C[C@@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −4.0 ± 0.2
661 JAG-UCB-a3ef7265-4_1 molecule Cc1nnc(n1C)NC(=O)Cc2cccc(c2F)Cl −4.0 ± 0.1
662 MAK-UNK-f203cb68-13_1 molecule Cc1c(cncc1NC(=O)[C@@H](C)c2cccc(c2)Cl)c3ccncc3NC(=O)C −4.0 ± 0.2
663 BAR-COM-0f94fc3d-38_1 molecule CC[C@@](c1cccc(c1)Cl)(C(=O)Nc2cnccc2C)O −4.0 ± 0.2
664 PET-UNK-8df914d1-5_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncn2C3CC3 −3.9 ± 0.2
665 BAR-COM-ebf5acce-13_1 molecule Cc1ccncc1N(CC2(COC2)C#N)C(=O)Cc3cccc(c3)Cl −3.9 ± 0.2
666 JOH-UNI-6fede743-4_1 molecule c1ccc2c(c1)c[nH]c(=O)c2NC(=O)Cc3cccc(c3)Cl −3.9 ± 0.1
667 AGN-NEW-c7b24fe3-5_1 molecule C#Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl −3.9 ± 0.1
668 MAK-UNK-ffc90da7-7_4 molecule CC(C)OC[C@H]([C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)[NH2+]C −3.9 ± 0.8
669 RUB-POS-1325a9ea-7_2 molecule c1ccc2c(c1)CNC(=O)[C@H]2NC(=O)Cc3cccc(c3)Cl −3.9 ± 0.1
670 MAT-POS-0bc33984-1_1 molecule C[C@@H]1CCNC(=O)[C@@H]1NC(=O)Cc2cccc(c2)Cl −3.83 ± 0.07
671 MIC-UNK-5a93dd5f-12_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@]4CC[C@@H](C4)[NH+]5CCCCC5 −3.8 ± 0.2
672 BEN-DND-1e24cf73-4_1 molecule COc1ccccc1n2cncc2NC(=O)Cc3cccc(c3)Cl −3.8 ± 0.2
673 MAK-UNK-f203cb68-21_2 molecule Cc1ccncc1NC(=O)c2cc(c(cn2)NC(=O)[C@H](C)c3cccc(c3)Cl)C −3.8 ± 0.2
674 MAT-POS-4211dce8-1_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)Cc3cccc(c3)Cl −3.8 ± 0.1
675 MIC-UNK-8373f97b-4_7 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@H]3CCCC[C@H]3NC2=O −3.7 ± 0.2
676 MIC-UNK-fc94cdb5-1_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CC(=O)NC2=O −3.7 ± 0.1
677 MAK-UNK-f203cb68-20_1 molecule Cc1ccncc1NC(=O)c2c(c(ccn2)C)NC(=O)[C@@H](C)c3cccc(c3)Cl −3.7 ± 0.2
678 ALP-POS-90e38439-1_2 molecule c1ccc2c(c1)[C@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl −3.7 ± 0.1
679 MAK-UNK-c749d764-22_2 molecule C[C@H](C[NH2+]C[C@@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −3.7 ± 0.3
680 EDJ-MED-c8e7a002-5_1 molecule Cc1cc(nc2c1c(n[nH]2)NC(=O)Cc3cccc(c3)Cl)C(F)(F)F −3.7 ± 0.2
681 EDJ-MED-6e43a462-10_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2cc(cc3)N −3.6 ± 0.2
682 RUB-POS-1325a9ea-24_1 molecule CC1([C@@H](c2ccccc2N1)NC(=O)Cc3cccc(c3)Cl)C −3.6 ± 0.2
683 JOH-UNI-50ce7ec3-1_1 molecule C=CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −3.6 ± 0.3
684 NAU-LAT-a5c7d7cb-11_1 molecule Cn1c2ccccc2c(n1)NC(=O)Cc3cccc(c3)Cl −3.6 ± 0.1
685 EDJ-MED-c8e7a002-9_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3cc(ccc3[nH]n2)F −3.6 ± 0.1
686 NAU-LAT-e1818702-9_1 molecule c1ccc(cc1)Cn2cnnc2NC(=O)Cc3cccc(c3)Cl −3.5 ± 0.2
687 VLA-UCB-1dbca3b4-1_2 molecule c1ccc2c(c1)[C@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl −3.5 ± 0.1
688 JAN-GHE-f4ca5a00-12_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2nncn2C3CC3 −3.5 ± 0.1
689 EDJ-MED-ee07cf00-15_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cc4ccc(cc4)n5cnnn5 −3.43 ± 0.09
690 JOH-UNI-3fc3434e-10_1 molecule CN(c1c2ccccc2cnc1CC(F)(F)F)C(=O)Cc3cccc(c3)Cl −3.4 ± 0.2
691 JOH-UNI-3fc3434e-9_1 molecule CN(c1c2ccccc2cnc1C#N)C(=O)Cc3cccc(c3)Cl −3.4 ± 0.2
692 AGN-NEW-c7b24fe3-1_1 molecule C=Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl −3.3 ± 0.1
693 AGN-NEW-cce853d0-2_1 molecule Cc1c(cccn1)NC(=O)Cc2cccc(c2NC(=O)C=C)Cl −3.3 ± 0.2
694 MIC-UNK-4c7b8ba7-1_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCCNC2=O −3.3 ± 0.1
695 BEN-DND-1e24cf73-2_1 molecule Cc1ccccc1n2cncc2NC(=O)Cc3cccc(c3)Cl −3.3 ± 0.2
696 EDJ-MED-b24713dc-4_1 molecule Cc1cccn2c1[nH+]cc2NC(=O)Cc3cccc(c3)Cl −3.3 ± 0.2
697 JOH-UNI-a38a7bdd-8_3 molecule Cc1ccncc1N(C[C@@H]2C[C@H]2C(F)(F)F)C(=O)Cc3cccc(c3)Cl −3.2 ± 0.2
698 MAK-UNK-f203cb68-14_2 molecule Cc1ccncc1NC(=O)c2c(cccc2Cl)[C@H](C)C(=O)Nc3cnccc3C −3.1 ± 0.4
699 JOH-UNI-3fc3434e-11_1 molecule c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)CC(F)(F)F −3.0 ± 0.2
700 MAK-UNK-f203cb68-11_2 molecule Cc1ccnc(c1NC(=O)[C@H](C)c2cccc(c2)Cl)c3ccncc3NC(=O)C −2.9 ± 0.2
Last updated 2021-11-12T06:11:06.748777+00:00
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