Microstates

Showing 401 through 500 of 686
Rank Microstate SMILES ΔG / kcal M-1
401 VLA-UCB-05e51b3f-3_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C[NH+]3CCN(CC3)C(=O)C −6.1 ± 0.3
402 VLA-UCB-05e51b3f-2_2 molecule Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)[NH+]3CCN(CC3)C(=O)C −6.1 ± 0.2
403 JAN-GHE-f4ca5a00-12_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2nncn2C3CC3 −6.1 ± 0.1
404 EDJ-MED-976da9a6-2_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCO3 −6.03 ± 0.08
405 MAT-POS-bb423b95-4_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C3CC3 −6.0 ± 0.1
406 ALP-POS-3b848b35-3_1 molecule c1ccc2c(c1)cc(cn2)NC(=O)Cc3cccc(c3)Cl −6.03 ± 0.10
407 DAR-DIA-56cf811e-3_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C#N −6.0 ± 0.2
408 RUB-POS-1325a9ea-21_2 molecule c1ccc2c(c1)CS(=O)(=O)C[C@H]2NC(=O)Cc3cccc(c3)Cl −6.0 ± 0.2
409 EDJ-MED-ee07cf00-6_2 molecule Cn1cc(cn1)C2=NO[C@H](C2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −6.00 ± 0.09
410 RAL-THA-2d450e86-22_1 molecule COc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 −6.00 ± 0.07
411 EDJ-MED-49816e9b-5_1 molecule Cc1c(n(nn1)C)NC(=O)Cc2cccc(c2)Cl −6.0 ± 0.1
412 EDJ-MED-976da9a6-1_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2OCCC3 −5.99 ± 0.06
413 RUB-POS-1325a9ea-6_2 molecule c1ccc2c(c1)C[NH2+]C[C@H]2NC(=O)Cc3cccc(c3)Cl −6.0 ± 0.2
414 JOH-UNI-6fede743-3_1 molecule c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl −5.99 ± 0.09
415 PET-UNK-f92d7c0c-3_1 molecule CN([C@H]1CCOC1)C(=O)Cc2cccc(c2)Cl −6.0 ± 0.1
416 JAN-GHE-83b26c96-3_1 molecule C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn3 −6.0 ± 0.1
417 MAK-UNK-c749d764-6_3 molecule C[C@@H](C[NH2+]CCCO)[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −6.0 ± 0.2
418 RUB-POS-1325a9ea-7_1 molecule c1ccc2c(c1)CNC(=O)[C@@H]2NC(=O)Cc3cccc(c3)Cl −6.0 ± 0.1
419 JOH-UNI-ee5ed7c8-2_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)C(=O)/C=C/C#N −6.0 ± 0.1
420 EDJ-MED-c8e7a002-12_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cccc3c2[nH]nc3 −5.96 ± 0.08
421 MAK-UNK-f203cb68-21_1 molecule Cc1ccncc1NC(=O)c2cc(c(cn2)NC(=O)[C@@H](C)c3cccc(c3)Cl)C −6.0 ± 0.1
422 MIC-UNK-8373f97b-2_1 molecule c1ccc2c(c1)[C@@](C(=O)N2)(CC(=O)N)NC(=O)Cc3cccc(c3)Cl −5.9 ± 0.2
423 EDG-MED-0da5ad92-12_1 molecule Cc1cc(cnc1)NC(=O)Cc2cccc(c2)Cl −5.95 ± 0.09
424 PET-UNK-8df914d1-4_1 molecule Cn1cncc1NC(=O)Cc2cccc(c2)Cl −5.95 ± 0.07
425 NAU-LAT-a5c7d7cb-14_2 molecule c1ccc2c(c1)[C@H](CC(=O)N2)NC(=O)Cc3cccc(c3)Cl −5.9 ± 0.2
426 JAN-GHE-5a013bed-11_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2n[n-]nn2 −5.93 ± 0.08
427 RUB-POS-1325a9ea-19_1 molecule CC(C)(C)c1ccncc1NC(=O)Cc2cccc(c2)Cl −5.93 ± 0.07
428 EDJ-MED-c8e7a002-4_1 molecule Cc1ccn2cnnc2c1NC(=O)Cc3cccc(c3)Cl −5.93 ± 0.07
429 JIN-POS-6dc588a4-6_1 molecule CC(C)(C)Oc1ccncc1NC(=O)Cc2cccc(c2)Cl −5.92 ± 0.07
430 MIC-UNK-8373f97b-5_5 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@@H]3CCC[C@H]3NC2=O −5.9 ± 0.2
431 ALP-POS-90e38439-3_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CC(=O)NC2 −5.9 ± 0.1
432 ADA-UNI-f8e79267-8_1 molecule CS(=O)(=O)NCC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 −5.9 ± 0.2
433 MAK-UNK-ffc90da7-5_2 molecule C[C@](CO)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C4CC4 −5.9 ± 0.1
434 JOH-UNI-ee5ed7c8-4_1 molecule C#CC(=O)N1CCOc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl −5.8 ± 0.1
435 MIC-UNK-5a93dd5f-11_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4CCC(CC4)[NH+]5CCCCC5 −5.8 ± 0.3
436 JAN-GHE-83b26c96-22_1 molecule Cc1ccncc1NC(=O)C(C)(C)c2cccc(c2)Cl −5.83 ± 0.07
437 NAU-LAT-a5c7d7cb-2_2 molecule CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.8 ± 0.2
438 MAK-UNK-f203cb68-20_2 molecule Cc1ccncc1NC(=O)c2c(c(ccn2)C)NC(=O)[C@H](C)c3cccc(c3)Cl −5.8 ± 0.1
439 EDJ-MED-cf4b0d25-4_1 molecule CC(=O)N[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −5.80 ± 0.07
440 EDJ-MED-ee07cf00-16_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)Cl −5.79 ± 0.09
441 EDJ-MED-6e43a462-10_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2cc(cc3)N −5.8 ± 0.1
442 ALP-POS-90e38439-2_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC2=O −5.8 ± 0.1
443 DAR-DIA-56cf811e-5_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C(F)(F)F −5.8 ± 0.2
444 RUB-POS-1325a9ea-15_1 molecule Cn1c2cncc(c2cn1)NC(=O)Cc3cccc(c3)Cl −5.77 ± 0.09
445 JAN-GHE-83b26c96-2_2 molecule C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C −5.8 ± 0.1
446 BRU-CON-67e07230-1_1 molecule C[C@@H](c1cccc(c1)Cl)C(=O)Nc2nncn2C3CC3 −5.8 ± 0.1
447 NAU-LAT-a5c7d7cb-3_2 molecule Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)[NH+]3CCN(CC3)C(=O)C −5.7 ± 0.2
448 MAK-UNK-6ca90168-24_1 molecule Cc1ccncc1NC(=O)C(=O)c2cccc(c2)Cl −5.7 ± 0.1
449 JAN-GHE-83b26c96-10_2 molecule Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)[NH+](C)C −5.7 ± 0.1
450 MAT-POS-bb423b95-6_1 molecule c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl −5.72 ± 0.09
451 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 −5.7 ± 0.2
452 RUB-POS-1325a9ea-21_1 molecule c1ccc2c(c1)CS(=O)(=O)C[C@@H]2NC(=O)Cc3cccc(c3)Cl −5.7 ± 0.2
453 JOH-UNI-a38a7bdd-8_2 molecule Cc1ccncc1N(C[C@H]2C[C@@H]2C(F)(F)F)C(=O)Cc3cccc(c3)Cl −5.7 ± 0.1
454 ADA-UNI-f8e79267-8_2 molecule CS(=O)(=O)NCC[C@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 −5.7 ± 0.2
455 ADA-UCB-6c2cb422-8_1 molecule COc1ccccc1OC[C@@H](c2cccc(c2)Cl)C(=O)Nc3cc(=O)[nH]c4c3cccc4 −5.7 ± 0.2
456 ALP-POS-90e38439-1_1 molecule c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl −5.7 ± 0.1
457 MAK-UNK-f203cb68-14_1 molecule Cc1ccncc1NC(=O)c2c(cccc2Cl)[C@@H](C)C(=O)Nc3cnccc3C −5.7 ± 0.2
458 ALP-POS-0c2c77e1-1_1 molecule c1ccc(cc1)c2ccncc2NC(=O)Cc3cccc(c3)Cl −5.70 ± 0.08
459 JAG-UCB-a3ef7265-4_1 molecule Cc1nnc(n1C)NC(=O)Cc2cccc(c2F)Cl −5.7 ± 0.1
460 EDG-MED-0da5ad92-13_1 molecule Cc1ccc(cn1)NC(=O)Cc2cccc(c2)Cl −5.68 ± 0.09
461 BEN-DND-1e24cf73-3_1 molecule Cc1[nH+]cc(n1c2ccccc2)NC(=O)Cc3cccc(c3)Cl −5.7 ± 0.1
462 EDJ-MED-ee07cf00-4_3 molecule C[C@@H](C(=O)N[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 −5.65 ± 0.08
463 JAG-UCB-a3ef7265-15_1 molecule Cc1nnc(n1C)NC(=O)Cc2cccc(c2)Cl −5.7 ± 0.1
464 MIC-UNK-42806bd5-1_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCNC2=O −5.6 ± 0.1
465 MIC-UNK-8373f97b-4_6 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCCC[C@H]3NC2=O −5.6 ± 0.2
466 NAU-LAT-4ce8bf23-2_1 molecule c1ccc2c(c1)cncc2N(CCC(=O)N)C(=O)Cc3cccc(c3)Cl −5.6 ± 0.2
467 PET-UNK-8df914d1-2_1 molecule c1ccn2c(c1)[nH+]cc2NC(=O)Cc3cccc(c3)Cl −5.59 ± 0.08
468 MIC-UNK-08cd9c58-1_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccn3 −5.58 ± 0.06
469 JOH-UNI-a38a7bdd-3_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C(F)(F)F −5.6 ± 0.1
470 MIC-UNK-8373f97b-4_3 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@H]3CCCC[C@@H]3NC2=O −5.6 ± 0.1
471 MIC-UNK-5a93dd5f-3_15 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@H]5C4 −5.5 ± 0.2
472 EDJ-MED-c8e7a002-15_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3c(ccnc3Br)[nH]n2 −5.5 ± 0.1
473 MAK-UNK-f203cb68-22_1 molecule Cc1ccncc1NC(=O)c2cncc(c2C)NC(=O)[C@@H](C)c3cccc(c3)Cl −5.5 ± 0.1
474 MIC-UNK-8373f97b-4_5 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@@H]3CCCC[C@H]3NC2=O −5.5 ± 0.1
475 EDG-MED-0da5ad92-10_1 molecule Cc1ccncc1NC(=O)C(C)(C)c2cccc(c2)Cl −5.51 ± 0.09
476 RUB-POS-1325a9ea-16_2 molecule c1ccc2c(c1)[C@H](CC2=O)NC(=O)Cc3cccc(c3)Cl −5.5 ± 0.1
477 ROB-UNI-daaf9793-4_2 molecule c1ccc2c(c1)C[C@H](CC2=O)NC(=O)Cc3cccc(c3)Cl −5.5 ± 0.1
478 MAT-POS-f7918075-3_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccn3 −5.48 ± 0.08
479 PET-UNK-e8c7a26f-2_1 molecule C=CC(=O)N(c1cccnc1)C(=O)Cc2cccc(c2)Cl −5.5 ± 0.1
480 MIC-UNK-8373f97b-5_6 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCC[C@H]3NC2=O −5.5 ± 0.2
481 BAR-COM-ebf5acce-13_1 molecule Cc1ccncc1N(CC2(COC2)C#N)C(=O)Cc3cccc(c3)Cl −5.5 ± 0.1
482 DAR-DIA-076fb6ea-8_1 molecule C=C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −5.4 ± 0.1
483 DAR-DIA-076fb6ea-1_1 molecule C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −5.4 ± 0.1
484 NAU-LAT-a5c7d7cb-3_1 molecule Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)[NH+]3CCN(CC3)C(=O)C −5.4 ± 0.2
485 JOH-UNI-a38a7bdd-9_1 molecule Cc1ccncc1N(C[C@@H]2C[C@@H]2F)C(=O)Cc3cccc(c3)Cl −5.4 ± 0.1
486 JOH-UNI-ee5ed7c8-11_1 molecule c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)CC(F)(F)F −5.4 ± 0.1
487 JOH-UNI-a38a7bdd-5_4 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@H]4F −5.4 ± 0.2
488 MIC-UNK-8373f97b-5_7 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@H]3CCC[C@H]3NC2=O −5.4 ± 0.1
489 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 −5.40 ± 0.09
490 PET-UNK-12d8d43f-1_1 molecule c1ccc2c(c1)cncc2N(C=O)C(=O)Cc3cccc(c3)Cl −5.40 ± 0.10
491 BEN-DND-1e24cf73-5_1 molecule c1ccc(c(c1)n2cncc2NC(=O)Cc3cccc(c3)Cl)F −5.4 ± 0.1
492 DAR-DIA-56cf811e-2_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C#C −5.4 ± 0.1
493 VLA-UCB-05e51b3f-15_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)CCl −5.4 ± 0.2
494 MAT-POS-0bc33984-2_2 molecule C[C@]1(CCNC1=O)NC(=O)Cc2cccc(c2)Cl −5.4 ± 0.1
495 EDJ-MED-c8e7a002-17_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3n[nH]c(=O)n3cnc2Cl −5.4 ± 0.1
496 DAR-DIA-076fb6ea-7_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C=C=C −5.4 ± 0.1
497 EDJ-MED-cf4b0d25-4_2 molecule CC(=O)N[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −5.36 ± 0.07
498 EDJ-MED-c8e7a002-14_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccn3)[nH]n2 −5.36 ± 0.09
499 JOH-UNI-a38a7bdd-8_1 molecule Cc1ccncc1N(C[C@@H]2C[C@@H]2C(F)(F)F)C(=O)Cc3cccc(c3)Cl −5.3 ± 0.1
500 MAK-UNK-f203cb68-4_2 molecule Cc1ccncc1NC(=O)Cc2ccncc2NC(=O)[C@H](C)c3cccc(c3)Cl −5.3 ± 0.2
Last updated 2021-07-12T12:18:02.349835+00:00
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