Microstates

Showing 501 through 600 of 763
Rank Microstate SMILES ΔG / kcal M-1
501 JOH-UNI-6fede743-5_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3cc(ccc3cnc2C(F)F)F −5.5 ± 0.2
502 NAU-LAT-a5c7d7cb-14_2 molecule c1ccc2c(c1)[C@H](CC(=O)N2)NC(=O)Cc3cccc(c3)Cl −5.5 ± 0.3
503 JAN-GHE-83b26c96-6_1 molecule C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncnc2C(C)C −5.5 ± 0.2
504 MAT-POS-8293a91a-6_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@H](O4)C(=O)N5CCCC5 −5.52 ± 0.09
505 NAU-LAT-a5c7d7cb-12_1 molecule c1ccn2c(c1)nnc2NC(=O)Cc3cccc(c3)Cl −5.5 ± 0.1
506 EDJ-MED-ee07cf00-7_1 molecule Cc1c(c(=O)ccn1CC(=O)N[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4)[O-] −5.5 ± 0.2
507 NAU-LAT-a5c7d7cb-6_1 molecule CC(=O)N1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cc[nH]c(=O)c3 −5.5 ± 0.2
508 MIC-UNK-5a93dd5f-12_6 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@]4CC[C@H](C4)[NH+]5CCCCC5 −5.5 ± 0.2
509 EDG-MED-0da5ad92-21_1 molecule Cc1c(cn[nH]1)NC(=O)Cc2cccc(c2)Cl −5.5 ± 0.1
510 JIN-POS-6dc588a4-10_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2nccn3 −5.50 ± 0.08
511 EDJ-MED-49816e9b-3_1 molecule Cc1cnn(c1NC(=O)Cc2cccc(c2)Cl)C −5.5 ± 0.2
512 MIC-UNK-d36ab305-4_1 molecule CN(C)c1ccc(cc1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.5 ± 0.2
513 JOH-UNI-a38a7bdd-5_4 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@H]4F −5.5 ± 0.2
514 JOH-UNI-a38a7bdd-6_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@@H]4C(F)(F)F −5.4 ± 0.3
515 EDG-MED-0da5ad92-5_2 molecule Cc1ccncc1NC(=O)[C@H](CO)c2cccc(c2)Cl −5.4 ± 0.2
516 JOH-UNI-3fc3434e-13_1 molecule CN(c1cncc2c1c(ccc2)CC(F)(F)F)C(=O)Cc3cccc(c3)Cl −5.4 ± 0.2
517 VLA-UCB-05e51b3f-17_1 molecule CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −5.4 ± 0.1
518 JIN-POS-6dc588a4-12_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cc[nH]3 −5.4 ± 0.1
519 JAN-GHE-83b26c96-1_2 molecule CC[C@H](c1cccc(c1)Cl)C(=O)Nc2cnncc2C −5.4 ± 0.2
520 MIC-UNK-8373f97b-4_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@@H]3CCCC[C@@H]3NC2=O −5.4 ± 0.2
521 ALP-POS-3b848b35-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](CCC3CCCCC3)c4cccc(c4)Cl −5.4 ± 0.2
522 EDJ-MED-ee07cf00-10_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4cnc(n4)C(F)(F)F −5.40 ± 0.09
523 BAR-COM-ebf5acce-5_1 molecule Cc1ccncc1N(c2c(cn[nH]2)OC)C(=O)Cc3cccc(c3)Cl −5.4 ± 0.2
524 MAT-POS-8293a91a-7_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@H](O4)C(=O)N5CCCC5 −5.38 ± 0.09
525 TRY-UNI-714a760b-18_1 molecule Cc1ccncc1NC(=O)[C@@H](C)c2cccc(c2)Cl −5.38 ± 0.08
526 JAN-GHE-83b26c96-5_1 molecule Cc1ccncc1NC(=O)[C@@H](C)c2cccc(c2)Cl −5.4 ± 0.1
527 EDJ-MED-976da9a6-2_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCO3 −5.4 ± 0.1
528 EDG-MED-0da5ad92-17_1 molecule Cc1cc(ncc1NC(=O)Cc2cccc(c2)Cl)N −5.4 ± 0.2
529 PET-UNK-f92d7c0c-7_1 molecule CN([C@H]1CCCOC1)C(=O)Cc2cccc(c2)Cl −5.4 ± 0.2
530 EDG-MED-0da5ad92-16_1 molecule Cc1cnncc1NC(=O)Cc2cccc(c2)Cl −5.3 ± 0.1
531 BAR-COM-ebf5acce-7_1 molecule Cc1ccncc1N(CNc2ncco2)C(=O)Cc3cccc(c3)Cl −5.3 ± 0.2
532 MAK-UNK-f203cb68-20_2 molecule Cc1ccncc1NC(=O)c2c(c(ccn2)C)NC(=O)[C@H](C)c3cccc(c3)Cl −5.3 ± 0.2
533 JAN-GHE-83b26c96-10_2 molecule Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)[NH+](C)C −5.3 ± 0.2
534 JOH-UNI-ee5ed7c8-8_1 molecule c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C#N −5.3 ± 0.1
535 JOH-UNI-a38a7bdd-7_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)[C@@H]3C[C@@H]3C(F)(F)F −5.3 ± 0.2
536 PET-UNK-158bee2a-3_1 molecule Cc1cnsc1NC(=O)Cc2cccc(c2)Cl −5.3 ± 0.1
537 MAT-POS-a13804f0-1_1 molecule Cc1nc2n(n1)C[C@@H](CC2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −5.30 ± 0.09
538 EDG-MED-0da5ad92-2_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cccnc2 −5.24 ± 0.08
539 MAK-UNK-f203cb68-9_1 molecule Cc1ccncc1NC(=O)[C@@](C)(c2cccc(c2)Cl)c3ccncc3NC(=O)C −5.2 ± 0.2
540 MIC-UNK-c66144cb-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](CCc3cccc(c3)F)c4cccc(c4)Cl −5.2 ± 0.2
541 EDJ-MED-ee07cf00-3_1 molecule Cn1c2c(cn1)c(=O)n(cn2)CC(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −5.22 ± 0.09
542 MIC-UNK-42806bd5-1_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCNC2=O −5.2 ± 0.1
543 MIC-UNK-5a93dd5f-8_2 molecule C[NH+](C)C1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.2 ± 0.3
544 MAT-POS-bb423b95-3_1 molecule c1ccc(cc1)c2ccncc2NC(=O)Cc3cccc(c3)Cl −5.2 ± 0.1
545 JAN-GHE-83b26c96-3_2 molecule C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn3 −5.2 ± 0.1
546 JOH-UNI-a38a7bdd-8_4 molecule Cc1ccncc1N(C[C@H]2C[C@H]2C(F)(F)F)C(=O)Cc3cccc(c3)Cl −5.2 ± 0.1
547 MIC-UNK-5a93dd5f-10_2 molecule CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.2 ± 0.2
548 MIC-UNK-c66144cb-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](CCC3CCCCC3)c4cccc(c4)Cl −5.2 ± 0.2
549 PET-UNK-f92d7c0c-8_1 molecule c1ccc2c(c1)COC[C@H]2NC(=O)Cc3cccc(c3)Cl −5.2 ± 0.2
550 JOH-UNI-a38a7bdd-8_2 molecule Cc1ccncc1N(C[C@H]2C[C@@H]2C(F)(F)F)C(=O)Cc3cccc(c3)Cl −5.2 ± 0.2
551 ADA-UNI-f8e79267-7_1 molecule CS(=O)(=O)NCCO[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 −5.2 ± 0.3
552 MIC-UNK-5a93dd5f-1_6 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH+]4C[C@@H]5CCC[C@H]5C4 −5.2 ± 0.2
553 MAK-UNK-f203cb68-4_1 molecule Cc1ccncc1NC(=O)Cc2ccncc2NC(=O)[C@@H](C)c3cccc(c3)Cl −5.1 ± 0.2
554 VLA-UCB-1dbca3b4-1_1 molecule c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl −5.1 ± 0.2
555 NAU-LAT-e1818702-7_1 molecule Cn1cnnc1NC(=O)Cc2cccc(c2)Cl −5.1 ± 0.1
556 JAG-UCB-a3ef7265-17_1 molecule Cn1cnnc1NC(=O)Cc2cccc(c2)Cl −5.1 ± 0.1
557 NAU-LAT-a5c7d7cb-3_1 molecule Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)[NH+]3CCN(CC3)C(=O)C −5.1 ± 0.2
558 JOH-UNI-a38a7bdd-9_3 molecule Cc1ccncc1N(C[C@@H]2C[C@H]2F)C(=O)Cc3cccc(c3)Cl −5.1 ± 0.1
559 RUB-POS-1325a9ea-20_2 molecule c1ccc2c(c1)COC[C@H]2NC(=O)Cc3cccc(c3)Cl −5.05 ± 0.09
560 ALP-POS-90e38439-3_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CC(=O)NC2 −5.0 ± 0.2
561 EDJ-MED-ee07cf00-4_1 molecule C[C@@H](C(=O)N[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 −5.01 ± 0.09
562 ALP-POS-90e38439-2_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC2=O −5.0 ± 0.2
563 JOH-UNI-6fede743-3_1 molecule c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl −5.0 ± 0.1
564 EDJ-MED-c8e7a002-6_1 molecule Cc1c2c([nH]nc2n(n1)C)NC(=O)Cc3cccc(c3)Cl −5.0 ± 0.2
565 JOH-UNI-a38a7bdd-6_2 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@@H]4C(F)(F)F −5.0 ± 0.3
566 ALP-POS-8b8a49e1-8_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCNC(=O)C2 −5.0 ± 0.3
567 MIC-UNK-42806bd5-2_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CC(=O)NC2 −5.0 ± 0.2
568 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 −4.99 ± 0.10
569 PET-UNK-ac320b15-4_1 molecule c1cc(cc(c1)Cl)[C@@H](C(=O)Nc2cccnc2)NC(=O)[C@@H]3CC[C@@H](O3)C(=O)N4CCCC4 −5.0 ± 0.2
570 EDJ-MED-49816e9b-5_1 molecule Cc1c(n(nn1)C)NC(=O)Cc2cccc(c2)Cl −5.0 ± 0.2
571 MIC-UNK-c66144cb-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](CCc3ccc(cc3)F)c4cccc(c4)Cl −5.0 ± 0.2
572 ALP-POS-8b8a49e1-7_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCC(=O)C2 −5.0 ± 0.2
573 MIC-UNK-d935700b-2_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cn[nH]c(=O)c2C3CC3 −5.0 ± 0.1
574 RUB-POS-1325a9ea-22_1 molecule c1ccc2c(c1)C(=[NH+]C2=O)NC(=O)Cc3cccc(c3)Cl −5.0 ± 0.1
575 MAK-UNK-ffc90da7-3_2 molecule CC(C)OC[C@H](c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C −4.9 ± 0.2
576 MAK-UNK-f203cb68-1_1 molecule Cc1ccncc1NC(=O)[C@@H](Cc2ccncc2NC(=O)C)c3cccc(c3)Cl −4.9 ± 0.2
577 EDJ-MED-ee07cf00-5_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)CNC(=O)c4ccc(cc4)C#N −4.91 ± 0.09
578 BRU-CON-67e07230-1_2 molecule C[C@H](c1cccc(c1)Cl)C(=O)Nc2nncn2C3CC3 −4.9 ± 0.1
579 MIC-UNK-8373f97b-5_5 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@@H]3CCC[C@H]3NC2=O −4.9 ± 0.2
580 MAK-UNK-c749d764-22_3 molecule C[C@@H](C[NH2+]C[C@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −4.9 ± 0.4
581 DAR-DIA-56cf811e-2_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C#C −4.9 ± 0.2
582 RUB-POS-1325a9ea-23_1 molecule c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl −4.8 ± 0.2
583 MIC-UNK-42806bd5-1_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC2=O −4.8 ± 0.2
584 MIC-UNK-8373f97b-4_6 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCCC[C@H]3NC2=O −4.8 ± 0.2
585 BAR-COM-ebf5acce-10_1 molecule Cc1ccncc1N(CC[C@H](CO)[NH3+])C(=O)Cc2cccc(c2)Cl −4.8 ± 0.3
586 EDJ-MED-c8e7a002-15_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3c(ccnc3Br)[nH]n2 −4.8 ± 0.2
587 MAT-POS-0bc33984-1_4 molecule C[C@H]1CCNC(=O)[C@H]1NC(=O)Cc2cccc(c2)Cl −4.80 ± 0.08
588 MAK-UNK-f203cb68-12_2 molecule Cc1cc(ncc1NC(=O)[C@H](C)c2cccc(c2)Cl)c3ccncc3NC(=O)C −4.8 ± 0.4
589 MAT-POS-0bc33984-1_3 molecule C[C@@H]1CCNC(=O)[C@H]1NC(=O)Cc2cccc(c2)Cl −4.76 ± 0.08
590 JAG-UCB-a3ef7265-5_1 molecule Cc1c(cnn1C)NC(=O)Cc2cccc(c2F)Cl −4.8 ± 0.1
591 MIC-UNK-8373f97b-2_2 molecule c1ccc2c(c1)[C@](C(=O)N2)(CC(=O)N)NC(=O)Cc3cccc(c3)Cl −4.7 ± 0.3
592 NAU-LAT-4ce8bf23-2_1 molecule c1ccc2c(c1)cncc2N(CCC(=O)N)C(=O)Cc3cccc(c3)Cl −4.7 ± 0.2
593 VLA-UCB-05e51b3f-2_1 molecule Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)[NH+]3CCN(CC3)C(=O)C −4.7 ± 0.2
594 MIC-UNK-8373f97b-5_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@@H]3CCC[C@@H]3NC2=O −4.7 ± 0.1
595 JIN-POS-6dc588a4-15_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccn3)on2 −4.7 ± 0.1
596 MAT-POS-0bc33984-2_1 molecule C[C@@]1(CCNC1=O)NC(=O)Cc2cccc(c2)Cl −4.7 ± 0.2
597 BAR-COM-ebf5acce-3_1 molecule CC[C@H](CN(c1cnccc1C)C(=O)Cc2cccc(c2)Cl)O −4.7 ± 0.2
598 BRU-CON-67e07230-1_1 molecule C[C@@H](c1cccc(c1)Cl)C(=O)Nc2nncn2C3CC3 −4.7 ± 0.1
599 MAT-POS-1e5f28a7-1_2 molecule Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)C(=O)OC −4.68 ± 0.08
600 JAN-GHE-83b26c96-9_2 molecule Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)C(C)C −4.7 ± 0.2
Last updated 2021-11-12T06:11:06.748777+00:00
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