Microstates

Showing 501 through 600 of 732
Rank Microstate SMILES ΔG / kcal M-1
501 DAR-DIA-56cf811e-4_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C#N −5.6 ± 0.1
502 DAR-DIA-56cf811e-1_1 molecule C#CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −5.6 ± 0.1
503 PET-UNK-8df914d1-2_1 molecule c1ccn2c(c1)[nH+]cc2NC(=O)Cc3cccc(c3)Cl −5.63 ± 0.07
504 MAK-UNK-f203cb68-4_2 molecule Cc1ccncc1NC(=O)Cc2ccncc2NC(=O)[C@H](C)c3cccc(c3)Cl −5.6 ± 0.2
505 PET-UNK-f92d7c0c-5_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCOC2 −5.6 ± 0.1
506 MIC-UNK-fc94cdb5-1_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CC(=O)NC2=O −5.57 ± 0.10
507 MAT-POS-0bc33984-1_3 molecule C[C@@H]1CCNC(=O)[C@H]1NC(=O)Cc2cccc(c2)Cl −5.57 ± 0.08
508 ADA-UNI-f8e79267-8_1 molecule CS(=O)(=O)NCC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 −5.6 ± 0.2
509 MIC-UNK-8373f97b-5_7 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@H]3CCC[C@H]3NC2=O −5.6 ± 0.1
510 MIC-UNK-5a93dd5f-6_2 molecule CC(=O)N(C)C1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.5 ± 0.2
511 MAK-UNK-f203cb68-22_2 molecule Cc1ccncc1NC(=O)c2cncc(c2C)NC(=O)[C@H](C)c3cccc(c3)Cl −5.5 ± 0.1
512 VLA-UCB-1dbca3b4-1_2 molecule c1ccc2c(c1)[C@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl −5.5 ± 0.1
513 JAN-GHE-83b26c96-6_1 molecule C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncnc2C(C)C −5.5 ± 0.1
514 MIC-UNK-8373f97b-5_5 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@@H]3CCC[C@H]3NC2=O −5.5 ± 0.1
515 MAT-POS-bb423b95-3_1 molecule c1ccc(cc1)c2ccncc2NC(=O)Cc3cccc(c3)Cl −5.5 ± 0.1
516 MIC-UNK-08cd9c58-1_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccn3 −5.47 ± 0.06
517 RUB-POS-1325a9ea-5_1 molecule Cc1cccc2c1cncc2NC(=O)Cc3cccc(c3)Cl −5.45 ± 0.06
518 MIC-UNK-5a93dd5f-10_2 molecule CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.4 ± 0.2
519 JAN-GHE-83b26c96-6_2 molecule C[C@H](c1cccc(c1)Cl)C(=O)Nc2cncnc2C(C)C −5.4 ± 0.1
520 MIC-UNK-8373f97b-4_7 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@H]3CCCC[C@H]3NC2=O −5.4 ± 0.2
521 JAG-UCB-a3ef7265-4_1 molecule Cc1nnc(n1C)NC(=O)Cc2cccc(c2F)Cl −5.4 ± 0.1
522 EDJ-MED-cf4b0d25-4_2 molecule CC(=O)N[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −5.43 ± 0.06
523 MIC-UNK-42806bd5-1_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC2=O −5.4 ± 0.1
524 MAK-UNK-f203cb68-9_1 molecule Cc1ccncc1NC(=O)[C@@](C)(c2cccc(c2)Cl)c3ccncc3NC(=O)C −5.4 ± 0.1
525 ALP-POS-8b8a49e1-6_2 molecule c1ccc2c(c1)[C@H](CC2=O)NC(=O)Cc3cccc(c3)Cl −5.39 ± 0.08
526 EDJ-MED-6e43a462-10_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2cc(cc3)N −5.4 ± 0.2
527 EDJ-MED-ee07cf00-16_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)Cl −5.39 ± 0.09
528 MIC-UNK-8373f97b-2_1 molecule c1ccc2c(c1)[C@@](C(=O)N2)(CC(=O)N)NC(=O)Cc3cccc(c3)Cl −5.4 ± 0.2
529 MIC-UNK-8373f97b-5_4 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@H]3CCC[C@@H]3NC2=O −5.4 ± 0.2
530 MAK-UNK-ffc90da7-5_1 molecule C[C@@](CO)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C4CC4 −5.3 ± 0.1
531 EDJ-MED-c8e7a002-14_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccn3)[nH]n2 −5.33 ± 0.10
532 SAD-SAT-1b030f84-3_1 molecule c1cc(cc(c1)Cl)C(=O)C(=O)Nc2cnccc2S(=O)(=O)N −5.3 ± 0.1
533 JOH-UNI-abfda500-4_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)[O-] −5.31 ± 0.09
534 BAR-COM-ebf5acce-15_1 molecule Cc1ccncc1N(C[C@H](C[NH3+])O)C(=O)Cc2cccc(c2)Cl −5.3 ± 0.2
535 ALP-UNI-44c99a80-1_1 molecule c1ccc2c(c1)cncc2N(Cc3cnc[nH]3)C(=O)Cc4cccc(c4)Cl −5.3 ± 0.1
536 MIC-UNK-5a93dd5f-7_8 molecule CC(=O)N(C)[C@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.3 ± 0.2
537 RUB-POS-1325a9ea-23_1 molecule c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl −5.3 ± 0.1
538 JOH-UNI-a38a7bdd-5_3 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@H]4F −5.3 ± 0.2
539 NAU-LAT-4ce8bf23-2_1 molecule c1ccc2c(c1)cncc2N(CCC(=O)N)C(=O)Cc3cccc(c3)Cl −5.2 ± 0.2
540 EDJ-MED-ee07cf00-8_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)C#N −5.24 ± 0.09
541 VLA-UCB-05e51b3f-2_1 molecule Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)[NH+]3CCN(CC3)C(=O)C −5.2 ± 0.2
542 MAT-POS-0bc33984-1_2 molecule C[C@H]1CCNC(=O)[C@@H]1NC(=O)Cc2cccc(c2)Cl −5.22 ± 0.08
543 JOH-UNI-ee5ed7c8-4_1 molecule C#CC(=O)N1CCOc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl −5.2 ± 0.1
544 ALP-POS-90e38439-1_2 molecule c1ccc2c(c1)[C@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl −5.2 ± 0.1
545 MAK-UNK-f203cb68-11_2 molecule Cc1ccnc(c1NC(=O)[C@H](C)c2cccc(c2)Cl)c3ccncc3NC(=O)C −5.2 ± 0.2
546 AGN-NEW-c7b24fe3-1_1 molecule C=Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl −5.2 ± 0.1
547 BAR-COM-ebf5acce-13_1 molecule Cc1ccncc1N(CC2(COC2)C#N)C(=O)Cc3cccc(c3)Cl −5.2 ± 0.1
548 MAK-UNK-f203cb68-13_1 molecule Cc1c(cncc1NC(=O)[C@@H](C)c2cccc(c2)Cl)c3ccncc3NC(=O)C −5.2 ± 0.1
549 NAU-LAT-a5c7d7cb-13_2 molecule c1ccc2c(c1)[C@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl −5.2 ± 0.1
550 NAU-LAT-a5c7d7cb-3_1 molecule Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)[NH+]3CCN(CC3)C(=O)C −5.2 ± 0.2
551 MIC-UNK-8373f97b-5_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCC[C@@H]3NC2=O −5.2 ± 0.1
552 DAR-DIA-076fb6ea-7_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C=C=C −5.2 ± 0.1
553 MIC-UNK-8373f97b-4_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCCC[C@@H]3NC2=O −5.2 ± 0.1
554 JOH-UNI-a38a7bdd-5_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@@H]4F −5.1 ± 0.2
555 NAU-LAT-e1818702-9_1 molecule c1ccc(cc1)Cn2cnnc2NC(=O)Cc3cccc(c3)Cl −5.1 ± 0.1
556 EDJ-MED-c8e7a002-5_1 molecule Cc1cc(nc2c1c(n[nH]2)NC(=O)Cc3cccc(c3)Cl)C(F)(F)F −5.1 ± 0.1
557 DAR-DIA-076fb6ea-1_1 molecule C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −5.1 ± 0.1
558 BAR-COM-ebf5acce-2_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)n3cc(nc3)O −5.1 ± 0.1
559 JIN-POS-6dc588a4-8_1 molecule c1ccc2c(c1)c(no2)NC(=O)Cc3cccc(c3)Cl −5.08 ± 0.08
560 MAK-UNK-c749d764-6_3 molecule C[C@@H](C[NH2+]CCCO)[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −5.1 ± 0.2
561 JIN-POS-6dc588a4-19_1 molecule c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl −5.07 ± 0.09
562 EDJ-MED-ee07cf00-7_2 molecule Cc1c(c(=O)ccn1CC(=O)N[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4)[O-] −5.0 ± 0.2
563 MAK-UNK-ffc90da7-7_4 molecule CC(C)OC[C@H]([C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)[NH2+]C −5.0 ± 0.3
564 JOH-UNI-3fc3434e-11_1 molecule c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)CC(F)(F)F −5.0 ± 0.1
565 EDJ-MED-6e43a462-11_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2CCCC3 −5.0 ± 0.1
566 MAK-UNK-f203cb68-21_2 molecule Cc1ccncc1NC(=O)c2cc(c(cn2)NC(=O)[C@H](C)c3cccc(c3)Cl)C −5.0 ± 0.1
567 BAR-COM-ebf5acce-4_1 molecule Cc1ccncc1N(c2cccc(n2)N)C(=O)Cc3cccc(c3)Cl −5.0 ± 0.1
568 NAU-LAT-a5c7d7cb-14_2 molecule c1ccc2c(c1)[C@H](CC(=O)N2)NC(=O)Cc3cccc(c3)Cl −5.0 ± 0.2
569 VLA-UCB-1dbca3b4-1_1 molecule c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl −4.9 ± 0.1
570 MIC-UNK-8373f97b-4_6 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCCC[C@H]3NC2=O −4.9 ± 0.2
571 JOH-UNI-ee5ed7c8-13_1 molecule CN(c1cncc2c1c(ccc2)CC(F)(F)F)C(=O)Cc3cccc(c3)Cl −4.9 ± 0.2
572 EDJ-MED-ee07cf00-1_1 molecule Cn1c(=O)ccn(c1=O)CC(=O)N[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −4.91 ± 0.09
573 MAT-POS-0bc33984-2_2 molecule C[C@]1(CCNC1=O)NC(=O)Cc2cccc(c2)Cl −4.9 ± 0.1
574 ADA-UNI-f8e79267-8_2 molecule CS(=O)(=O)NCC[C@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 −4.9 ± 0.2
575 MAT-POS-a13804f0-1_1 molecule Cc1nc2n(n1)C[C@@H](CC2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −4.86 ± 0.09
576 RUB-POS-1325a9ea-23_2 molecule c1ccc2c(c1)[C@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl −4.8 ± 0.1
577 MIC-UNK-4c7b8ba7-1_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCCNC2=O −4.8 ± 0.1
578 NAU-LAT-a5c7d7cb-13_1 molecule c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl −4.8 ± 0.1
579 MAT-POS-0bc33984-1_1 molecule C[C@@H]1CCNC(=O)[C@@H]1NC(=O)Cc2cccc(c2)Cl −4.82 ± 0.07
580 DAR-DIA-56cf811e-3_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C#N −4.8 ± 0.2
581 MAK-UNK-f203cb68-2_1 molecule C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2Cc3ccncc3NC(=O)C −4.8 ± 0.2
582 JOH-UNI-a38a7bdd-9_4 molecule Cc1ccncc1N(C[C@H]2C[C@H]2F)C(=O)Cc3cccc(c3)Cl −4.8 ± 0.1
583 JOH-UNI-6fede743-4_1 molecule c1ccc2c(c1)c[nH]c(=O)c2NC(=O)Cc3cccc(c3)Cl −4.77 ± 0.09
584 JOH-UNI-6fede743-3_1 molecule c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl −4.8 ± 0.1
585 MIC-UNK-5a93dd5f-11_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4CCC(CC4)[NH+]5CCCCC5 −4.8 ± 0.3
586 ALP-POS-90e38439-1_1 molecule c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl −4.8 ± 0.1
587 MAT-POS-a13804f0-1_2 molecule Cc1nc2n(n1)C[C@H](CC2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −4.74 ± 0.08
588 RUB-POS-1325a9ea-7_2 molecule c1ccc2c(c1)CNC(=O)[C@H]2NC(=O)Cc3cccc(c3)Cl −4.7 ± 0.1
589 VLA-UCB-00f2c2b3-7_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cccc3c2cn[nH]3 −4.73 ± 0.07
590 MIC-UNK-4c7b8ba7-1_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCCNC2=O −4.7 ± 0.1
591 EDJ-MED-c8e7a002-12_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cccc3c2[nH]nc3 −4.72 ± 0.08
592 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 −4.7 ± 0.2
593 ALP-UNI-44c99a80-4_1 molecule c1ccc2c(c1)cncc2N(Cc3cnco3)C(=O)Cc4cccc(c4)Cl −4.7 ± 0.2
594 BAR-COM-ebf5acce-3_1 molecule CC[C@H](CN(c1cnccc1C)C(=O)Cc2cccc(c2)Cl)O −4.7 ± 0.2
595 DAR-DIA-56cf811e-2_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C#C −4.7 ± 0.1
596 JAG-UCB-a3ef7265-5_1 molecule Cc1c(cnn1C)NC(=O)Cc2cccc(c2F)Cl −4.70 ± 0.09
597 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 −4.7 ± 0.2
598 MAT-POS-0bc33984-1_4 molecule C[C@H]1CCNC(=O)[C@H]1NC(=O)Cc2cccc(c2)Cl −4.68 ± 0.08
599 EDJ-MED-50fe53e8-3_1 molecule c1ccn2cnc(c2c1)NC(=O)Cc3cccc(c3)Cl −4.67 ± 0.09
600 EDJ-MED-c8e7a002-15_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3c(ccnc3Br)[nH]n2 −4.6 ± 0.1
Last updated 2021-07-01T03:28:58.737553+00:00
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