Microstates

Showing 401 through 500 of 763
Rank Microstate SMILES ΔG / kcal M-1
401 MIC-UNK-5a93dd5f-7_2 molecule CC(=O)N(C)[C@H]1CC[N@@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −6.0 ± 0.2
402 NIR-THE-590dedc7-1_2 molecule CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −6.0 ± 0.2
403 TRY-UNI-714a760b-6_1 molecule Cc1ccncc1NC(=O)Cc2cccc(c2)Cl −6.02 ± 0.08
404 MIC-UNK-5a93dd5f-4_2 molecule CC(=O)NC1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −6.0 ± 0.3
405 EDJ-MED-c8e7a002-4_1 molecule Cc1ccn2cnnc2c1NC(=O)Cc3cccc(c3)Cl −6.01 ± 0.08
406 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 −6.01 ± 0.09
407 JAN-GHE-83b26c96-7_2 molecule Cc1c(cncn1)NC(=O)[C@H](c2cccc(c2)Cl)C(C)C −6.0 ± 0.2
408 SAM-UNK-2684b532-5_1 molecule C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)F −6.0 ± 0.1
409 RUB-POS-1325a9ea-20_1 molecule c1ccc2c(c1)COC[C@@H]2NC(=O)Cc3cccc(c3)Cl −6.00 ± 0.08
410 BEN-DND-02317c5c-8_1 molecule c1ccn2c(c1)nnc2NC(=O)Cc3cccc(c3)Cl −6.0 ± 0.1
411 EDJ-MED-976da9a6-1_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2OCCC3 −5.99 ± 0.07
412 EDJ-MED-cf4b0d25-4_1 molecule CC(=O)N[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −5.99 ± 0.08
413 MIC-UNK-5a93dd5f-3_15 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@H]5C4 −6.0 ± 0.2
414 JOH-UNI-3fc3434e-4_1 molecule C#CC(=O)N1CCOc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl −6.0 ± 0.2
415 NAU-LAT-a5c7d7cb-2_2 molecule CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −6.0 ± 0.1
416 ALP-POS-8b8a49e1-8_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC(=O)C2 −6.0 ± 0.3
417 ADA-UNI-f8e79267-11_2 molecule C[NH2+]CC[C@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 −6.0 ± 0.2
418 ADA-UCB-6c2cb422-8_1 molecule COc1ccccc1OC[C@@H](c2cccc(c2)Cl)C(=O)Nc3cc(=O)[nH]c4c3cccc4 −6.0 ± 0.3
419 ALP-POS-90e38439-3_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2CC(=O)NC2 −6.0 ± 0.2
420 JAN-GHE-5a013bed-8_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cnccn2 −6.0 ± 0.3
421 JOH-UNI-ee5ed7c8-9_1 molecule CN(c1c2ccccc2cnc1C#N)C(=O)Cc3cccc(c3)Cl −5.9 ± 0.4
422 JIN-POS-6dc588a4-20_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]cc3c2NCCC3 −5.95 ± 0.09
423 MIC-UNK-50cce87d-4_1 molecule COc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl −5.9 ± 0.2
424 JIN-POS-6dc588a4-24_1 molecule c1ccc2c(c1)c(cnc2C#N)NC(=O)Cc3cccc(c3)Cl −5.92 ± 0.08
425 EDJ-MED-ee07cf00-9_1 molecule c1ccc(cc1)c2nnn(n2)CC(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −5.92 ± 0.09
426 JIN-POS-6dc588a4-4_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F −5.91 ± 0.10
427 WIL-UNI-2e73223c-4_1 molecule Cc1ccncc1OCCNC(=O)C(C)(C)c2cccc(c2)Cl −5.9 ± 0.3
428 PET-UNK-f92d7c0c-3_1 molecule CN([C@H]1CCOC1)C(=O)Cc2cccc(c2)Cl −5.9 ± 0.2
429 MIC-UNK-8373f97b-5_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCC[C@@H]3NC2=O −5.9 ± 0.1
430 EDG-MED-0da5ad92-12_1 molecule Cc1cc(cnc1)NC(=O)Cc2cccc(c2)Cl −5.9 ± 0.1
431 PET-UNK-f92d7c0c-6_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCCOC2 −5.9 ± 0.1
432 DAR-DIA-076fb6ea-10_1 molecule Cc1ccncc1N(C#C[C@@H]2CCC[NH2+]2)C(=O)Cc3cccc(c3)Cl −5.9 ± 0.2
433 JOH-UNI-6fede743-1_1 molecule c1ccc2c(c1)c(cnc2C(F)F)NC(=O)Cc3cccc(c3)Cl −5.9 ± 0.1
434 MAK-UNK-ffc90da7-9_7 molecule C[C@@H]1[C@H](CCO1)SC[C@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl −5.9 ± 0.2
435 MIC-UNK-5a93dd5f-2_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCCC[C@@H]5C4 −5.9 ± 0.2
436 MAR-TRE-f6f5f473-93_1 molecule Cc1ccc(cc1)Cn2c3cccnc3n(c2=O)CCNC(=O)Cc4cccc(c4)Cl −5.9 ± 0.2
437 JAN-GHE-83b26c96-10_1 molecule Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)[NH+](C)C −5.9 ± 0.2
438 ALP-POS-0c2c77e1-1_1 molecule c1ccc(cc1)c2ccncc2NC(=O)Cc3cccc(c3)Cl −5.88 ± 0.08
439 VLA-UNK-411a133b-2_1 molecule Cn1c(nnn1)NC(=O)Cc2cccc(c2)Cl −5.9 ± 0.2
440 MAT-POS-bb423b95-4_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C3CC3 −5.9 ± 0.1
441 JOH-UNI-a38a7bdd-9_1 molecule Cc1ccncc1N(C[C@@H]2C[C@@H]2F)C(=O)Cc3cccc(c3)Cl −5.9 ± 0.1
442 JAN-GHE-5a013bed-7_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2nncs2 −5.9 ± 0.1
443 MIC-UNK-8373f97b-4_3 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@H]3CCCC[C@@H]3NC2=O −5.9 ± 0.1
444 MIC-UNK-5a93dd5f-3_8 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@@H]5C4 −5.9 ± 0.2
445 MIC-UNK-6ab519a7-1_2 molecule CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.9 ± 0.2
446 PET-UNK-e44ffd04-1_1 molecule c1ccn2c(c1)nnc2NC(=O)Cc3cccc(c3)Cl −5.8 ± 0.1
447 JIN-POS-6dc588a4-6_1 molecule CC(C)(C)Oc1ccncc1NC(=O)Cc2cccc(c2)Cl −5.85 ± 0.08
448 JAN-GHE-83b26c96-1_1 molecule CC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnncc2C −5.8 ± 0.2
449 DAR-DIA-076fb6ea-1_1 molecule C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −5.8 ± 0.2
450 JAN-GHE-83b26c96-3_1 molecule C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn3 −5.8 ± 0.2
451 EDG-MED-0da5ad92-5_1 molecule Cc1ccncc1NC(=O)[C@@H](CO)c2cccc(c2)Cl −5.8 ± 0.2
452 ALP-POS-8b8a49e1-5_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CC(=O)NC2 −5.8 ± 0.2
453 SAM-UNK-2684b532-7_1 molecule C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2Cl −5.8 ± 0.1
454 MAT-POS-500ca5bf-2_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC2=O −5.8 ± 0.2
455 MAK-UNK-ffc90da7-9_8 molecule C[C@H]1[C@H](CCO1)SC[C@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl −5.8 ± 0.2
456 ALP-POS-95b75b4d-8_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2Cl −5.79 ± 0.10
457 NAU-LAT-e1818702-4_1 molecule c1cc(cc(c1)Cl)C(C(=O)Nc2nncn2C3CC3)(F)F −5.8 ± 0.1
458 PET-UNK-f92d7c0c-9_1 molecule CN([C@@H]1COCc2c1cccc2)C(=O)Cc3cccc(c3)Cl −5.8 ± 0.1
459 MAK-UNK-c749d764-32_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3CO)Cl −5.8 ± 0.1
460 RUB-POS-1325a9ea-9_1 molecule COc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl −5.8 ± 0.2
461 EDG-MED-0da5ad92-10_1 molecule Cc1ccncc1NC(=O)C(C)(C)c2cccc(c2)Cl −5.8 ± 0.2
462 PET-UNK-1320d94d-28_1 molecule CN([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4C[C@@H](O4)C(=O)N5CCCC5 −5.8 ± 0.2
463 JOH-UNI-ee5ed7c8-2_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)C(=O)/C=C/C#N −5.8 ± 0.2
464 MIC-UNK-42806bd5-2_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2CC(=O)NC2 −5.7 ± 0.2
465 SAM-UNK-2684b532-6_1 molecule C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)(F)F −5.7 ± 0.1
466 JOH-UNI-abfda500-5_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)N −5.7 ± 0.1
467 MAT-POS-bb423b95-5_1 molecule CC(C)c1ccncc1NC(=O)Cc2cccc(c2)Cl −5.71 ± 0.08
468 MAK-UNK-f203cb68-4_2 molecule Cc1ccncc1NC(=O)Cc2ccncc2NC(=O)[C@H](C)c3cccc(c3)Cl −5.7 ± 0.3
469 JIN-POS-6dc588a4-23_1 molecule COc1c2ccccc2c(cn1)NC(=O)Cc3cccc(c3)Cl −5.7 ± 0.1
470 MIC-UNK-8373f97b-4_8 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@H]3CCCC[C@H]3NC2=O −5.7 ± 0.2
471 MIC-UNK-5a93dd5f-6_2 molecule CC(=O)N(C)C1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.7 ± 0.2
472 DAR-DIA-56cf811e-6_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C(F)(F)F −5.7 ± 0.3
473 MAK-UNK-f203cb68-14_1 molecule Cc1ccncc1NC(=O)c2c(cccc2Cl)[C@@H](C)C(=O)Nc3cnccc3C −5.7 ± 0.3
474 PET-UNK-8df914d1-2_1 molecule c1ccn2c(c1)[nH+]cc2NC(=O)Cc3cccc(c3)Cl −5.67 ± 0.09
475 EDJ-MED-a364e151-1_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCC3 −5.7 ± 0.1
476 MAK-UNK-ffc90da7-9_5 molecule C[C@@H]1[C@@H](CCO1)SC[C@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl −5.7 ± 0.2
477 ALP-POS-90e38439-1_1 molecule c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl −5.6 ± 0.1
478 DAR-DIA-076fb6ea-5_1 molecule c1ccc2c(c1)cncc2N(C#CC#N)C(=O)Cc3cccc(c3)Cl −5.6 ± 0.3
479 MAK-UNK-ffc90da7-9_1 molecule C[C@@H]1[C@@H](CCO1)SC[C@@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl −5.6 ± 0.2
480 JAN-GHE-83b26c96-2_2 molecule C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C −5.6 ± 0.2
481 JOH-UNI-50ce7ec3-2_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)S(=O)(=O)F −5.6 ± 0.3
482 BEN-DND-1e24cf73-6_1 molecule COc1cccc(c1)n2cncc2NC(=O)Cc3cccc(c3)Cl −5.6 ± 0.2
483 PET-UNK-e274cad4-6_1 molecule Cn1ccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl −5.6 ± 0.1
484 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 ± 0.2
485 TRY-UNI-714a760b-15_1 molecule Cc1c(cncc1NC(=O)[C@@H](C)c2cccc(c2)Cl)N −5.6 ± 0.1
486 JOH-UNI-ee5ed7c8-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](CC#N)c3cccc(c3)Cl −5.6 ± 0.1
487 PET-UNK-8df914d1-4_1 molecule Cn1cncc1NC(=O)Cc2cccc(c2)Cl −5.60 ± 0.08
488 MIC-UNK-8373f97b-5_6 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCC[C@H]3NC2=O −5.6 ± 0.2
489 NAU-LAT-a5c7d7cb-6_2 molecule CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cc[nH]c(=O)c3 −5.6 ± 0.2
490 EDJ-MED-7bb79bc5-1_1 molecule COc1c(c2n[nH]c(=O)n2cn1)NC(=O)Cc3cccc(c3)Cl −5.6 ± 0.1
491 ROB-UNI-daaf9793-2_2 molecule c1ccc2c(c1)[C@H](CC(=O)N2)NC(=O)Cc3cccc(c3)Cl −5.6 ± 0.2
492 BEN-DND-1e24cf73-5_1 molecule c1ccc(c(c1)n2cncc2NC(=O)Cc3cccc(c3)Cl)F −5.6 ± 0.2
493 EDJ-MED-ee07cf00-6_2 molecule Cn1cc(cn1)C2=NO[C@H](C2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −5.57 ± 0.09
494 JOH-UNI-a38a7bdd-5_2 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@@H]4F −5.6 ± 0.3
495 NAU-LAT-e1818702-10_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2nncs2 −5.6 ± 0.1
496 JAN-GHE-5a013bed-11_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2n[n-]nn2 −5.55 ± 0.09
497 MAK-UNK-f203cb68-1_2 molecule Cc1ccncc1NC(=O)[C@H](Cc2ccncc2NC(=O)C)c3cccc(c3)Cl −5.6 ± 0.2
498 JAG-UCB-a3ef7265-2_1 molecule Cn1cnnc1NC(=O)Cc2cccc(c2F)Cl −5.6 ± 0.2
499 BAR-COM-ebf5acce-12_1 molecule Cc1ccncc1N(CNc2ccon2)C(=O)Cc3cccc(c3)Cl −5.5 ± 0.2
500 JAN-GHE-d851b096-1_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)NC(=O)C=C −5.5 ± 0.2
Last updated 2021-11-12T06:11:06.748777+00:00
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