Microstates

Showing 401 through 487 of 487
Rank Microstate SMILES ΔG / kcal M-1
401 MAT-POS-c7726e07-6_2 molecule CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −4.2 ± 0.3
402 EDJ-MED-8bb691af-6_2 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −4.2 ± 0.5
403 PET-UNK-94036022-13_2 molecule C=C1C(=O)[C@]2(C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 −4.1 ± 0.5
404 EDJ-MED-e78d5f1a-1_1 molecule c1cc2cncc(c2c(c1)Cl)N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl −4.1 ± 0.1
405 LUO-POS-b4dec3be-1_1 molecule CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)F)Cl −4.1 ± 0.3
406 MAT-POS-69786b79-2_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@H+](Cc5c4cc(cc5)Cl)CC(=O)NC6CC6 −4.1 ± 0.2
407 EDJ-MED-8bb691af-7_2 molecule CNC(=O)CN1C[C@]2(CCN(C2)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl −4.1 ± 0.2
408 EDJ-MED-a6bab6fb-1_2 molecule Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl −4.06 ± 0.10
409 ALP-POS-ecbed2ba-15_2 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCCC6)C#N −4.0 ± 0.5
410 EDJ-MED-159244ea-2_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl −4.0 ± 0.1
411 LUO-POS-8484f2d3-2_2 molecule C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −4.0 ± 0.7
412 LUO-POS-868e8996-12_2 molecule CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −3.9 ± 0.2
413 MAT-POS-40ad851a-1_5 molecule C[N@@H+]1CCC[C@@H]1COc2ccc3cncc(c3c2)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N −3.9 ± 0.7
414 MAT-POS-853c0ffa-11_1 molecule CC(C)(c1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)O −3.9 ± 0.5
415 MAT-POS-853c0ffa-6_1 molecule c1cc2c(cc1Cl)[C@@]3(CCN(C3=O)c4cncc5c4c(cc(c5)F)Cl)C[N@@](C2)S(=O)(=O)CC6(CC6)C#N −3.9 ± 0.5
416 EDJ-MED-8bb691af-2_3 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −3.9 ± 0.4
417 MAT-POS-853c0ffa-9_1 molecule C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −3.9 ± 0.4
418 LUO-POS-eaf50f21-1_2 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)[NH+]=C3N −3.8 ± 0.4
419 EDJ-MED-8bb691af-7_1 molecule CNC(=O)CN1C[C@]2(CCN(C2)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl −3.8 ± 0.1
420 MAT-POS-853c0ffa-8_2 molecule COC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5c(cc(c6)F)Cl)Cl −3.8 ± 0.4
421 MAT-POS-69786b79-4_2 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)CC(=O)NC6(CC6)C#N −3.7 ± 0.3
422 EDJ-MED-f3cfbbb5-1_2 molecule Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)COCc5c4cc(cc5)Cl −3.71 ± 0.10
423 MAT-POS-983b399a-2_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl −3.71 ± 0.09
424 MAT-POS-b4d6b7fc-6_2 molecule CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4c(ccc5)Cl)Cl −3.7 ± 0.3
425 MAT-POS-1d5ab790-2_1 molecule CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4c(ccc5)Cl)Cl −3.7 ± 0.3
426 EDJ-MED-e78d5f1a-1_2 molecule c1cc2cncc(c2c(c1)Cl)N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl −3.67 ± 0.09
427 LUO-POS-868e8996-12_1 molecule CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −3.7 ± 0.3
428 MAT-POS-38eb6498-3_1 molecule CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+](C)C)Cl −3.7 ± 0.3
429 EDJ-MED-a12e3a20-1_1 molecule c1ccc2c(c1)cncc2N3CC(=O)[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −3.6 ± 0.3
430 EDJ-MED-8bb691af-2_4 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −3.6 ± 0.3
431 EDJ-MED-8bb691af-2_2 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −3.6 ± 0.4
432 MAT-POS-b4d6b7fc-6_1 molecule CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4c(ccc5)Cl)Cl −3.6 ± 0.3
433 MAT-POS-983b399a-2_2 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl −3.55 ± 0.09
434 EDJ-MED-8bb691af-1_4 molecule CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3)c4cncc5c4cccc5)Cl −3.5 ± 0.2
435 ALP-POS-ecbed2ba-7_1 molecule CNC(=O)C1(CC1)[N@@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −3.5 ± 0.2
436 EDJ-MED-3656d29d-1_3 molecule Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)C[N@H+](Cc5c4cc(cc5)Cl)CC(=O)NC −3.5 ± 0.2
437 EDJ-MED-8bb691af-1_2 molecule CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3)c4cncc5c4cccc5)Cl −3.5 ± 0.2
438 EDJ-MED-f3cfbbb5-1_1 molecule Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)COCc5c4cc(cc5)Cl −3.44 ± 0.09
439 EDJ-MED-159244ea-2_2 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl −3.4 ± 0.1
440 ALP-POS-ecbed2ba-13_2 molecule CC(C)(CS(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl)C#N −3.4 ± 0.4
441 ALP-POS-ecbed2ba-22_2 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)CC#N −3.3 ± 0.4
442 PET-UNK-94036022-6_1 molecule C=C1C(=O)[C@]2(C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 −3.3 ± 0.4
443 EDG-MED-00af8776-1_2 molecule c1ccc2c(c1)cncc2N3C=[NH+][C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −3.3 ± 0.4
444 EDJ-MED-3656d29d-1_4 molecule Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)C[N@H+](Cc5c4cc(cc5)Cl)CC(=O)NC −3.2 ± 0.2
445 EDJ-MED-ee81482e-3_3 molecule C[NH+](C)C[C@@H](COc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)O −3.1 ± 0.8
446 LUO-POS-b4dec3be-2_1 molecule CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)F)Cl −3.1 ± 0.3
447 ALP-POS-ecbed2ba-8_2 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCC6)C#N −3.1 ± 0.6
448 MAT-POS-1d5ab790-2_2 molecule CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4c(ccc5)Cl)Cl −3.0 ± 0.3
449 ALP-POS-ecbed2ba-14_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@H+](Cc5c4cc(cc5)Cl)CC(=O)NCC#N −3.0 ± 0.3
450 MAT-POS-c7726e07-5_1 molecule CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −2.9 ± 0.3
451 EDJ-MED-8bb691af-2_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −2.9 ± 0.3
452 ALP-POS-ecbed2ba-11_2 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCOCC6)C#N −2.9 ± 0.5
453 EDJ-MED-94fddcec-6_1 molecule C[N@@](c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl)S(=O)(=O)C −2.9 ± 0.2
454 ALP-POS-ecbed2ba-10_2 molecule COC1CN(C1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −2.8 ± 0.8
455 PET-UNK-94036022-6_2 molecule C=C1C(=O)[C@]2(C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 −2.8 ± 0.5
456 EDJ-MED-3656d29d-1_1 molecule Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)C[N@@H+](Cc5c4cc(cc5)Cl)CC(=O)NC −2.8 ± 0.2
457 EDJ-MED-3656d29d-1_2 molecule Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)C[N@@H+](Cc5c4cc(cc5)Cl)CC(=O)NC −2.8 ± 0.2
458 EDJ-MED-98c0a822-1_2 molecule CNC(=O)C1(CCC1)[N@]2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl −2.8 ± 0.4
459 ALP-POS-ecbed2ba-8_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCC6)C#N −2.5 ± 0.6
460 EDJ-MED-98c0a822-1_1 molecule CNC(=O)C1(CCC1)[N@@]2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl −2.3 ± 0.6
461 PET-UNK-94036022-7_2 molecule CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)C(=O)C(=C)N(C3=O)c4cncc5c4cccc5)Cl −2.3 ± 0.2
462 PET-UNK-94036022-7_1 molecule CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)C(=O)C(=C)N(C3=O)c4cncc5c4cccc5)Cl −2.3 ± 0.4
463 EDJ-MED-8bb691af-1_1 molecule CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3)c4cncc5c4cccc5)Cl −2.0 ± 0.2
464 LUO-POS-ed2cfb03-1_2 molecule C[NH+]1CCN(CC1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −2.0 ± 0.6
465 EDJ-MED-8bb691af-1_3 molecule CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3)c4cncc5c4cccc5)Cl −2.0 ± 0.2
466 PET-UNK-94036022-14_1 molecule CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)C(=O)C(=C)N(C3=O)c4cncc5c4cccc5)Cl −1.7 ± 0.4
467 ALP-POS-ecbed2ba-5_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6CS(=O)(=O)C6 −1.7 ± 0.8
468 EDG-MED-0c930815-1_2 molecule c1ccc2c(c1)cncc2N3C=[NH+][C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −1.6 ± 0.4
469 EDJ-MED-976a33d5-3_1 molecule CNC(=O)C1(CC1)[N@@]2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl −1.6 ± 0.6
470 EDG-MED-b6bce001-1_2 molecule c1ccc2c(c1)cncc2N3C=[NH+][C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −1.5 ± 0.4
471 EDG-MED-0c930815-1_1 molecule c1ccc2c(c1)cncc2N3C=[NH+][C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −1.4 ± 0.4
472 MAT-POS-853c0ffa-5_1 molecule c1cc2cncc(c2c(c1)Cl)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −1.2 ± 0.3
473 LUO-POS-eaf50f21-1_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)[NH+]=C3N −1.2 ± 0.4
474 LUO-POS-b5068a05-1_2 molecule C[NH+](C)NC1=N[C@]2(C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 −1.2 ± 0.3
475 EDJ-MED-fd8ed875-1_1 molecule CNC(=O)CN1C[C@]2(c3cc(ccc3C1=O)Cl)C(=O)N(C=[NH+]2)c4cncc5c4cccc5 −0.8 ± 0.2
476 EDJ-MED-fd8ed875-2_1 molecule CNC(=O)C1(CC1)N2C[C@]3(c4cc(ccc4C2=O)Cl)C(=O)N(C=[NH+]3)c5cncc6c5cccc6 −0.6 ± 0.2
477 EDG-MED-00af8776-1_1 molecule c1ccc2c(c1)cncc2N3C=[NH+][C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −0.6 ± 0.4
478 EDJ-MED-976a33d5-3_2 molecule CNC(=O)C1(CC1)[N@]2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl −0.6 ± 0.5
479 EDG-MED-b6bce001-1_1 molecule c1ccc2c(c1)cncc2N3C=[NH+][C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −0.4 ± 0.4
480 PET-UNK-94036022-14_2 molecule CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)C(=O)C(=C)N(C3=O)c4cncc5c4cccc5)Cl −0.4 ± 0.2
481 EDG-MED-b6bce001-2_1 molecule CC1=[NH+][C@]2(C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 −0.2 ± 0.7
482 LUO-POS-eaf50f21-3_2 molecule CC(=O)NC1=[NH+][C@]2(C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 −0.2 ± 0.5
483 LUO-POS-eaf50f21-4_1 molecule CN(C)C1=[NH+][C@]2(C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 1.1 ± 0.4
484 LUO-POS-b5068a05-1_1 molecule C[NH+](C)NC1=N[C@]2(C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 1.2 ± 0.5
485 LUO-POS-eaf50f21-3_1 molecule CC(=O)NC1=[NH+][C@]2(C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 1.4 ± 0.5
486 EDG-MED-b6bce001-2_2 molecule CC1=[NH+][C@]2(C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 1.5 ± 0.5
487 LUO-POS-eaf50f21-4_2 molecule CN(C)C1=[NH+][C@]2(C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 2.7 ± 0.6
Last updated 2022-01-08T06:37:21.173141+00:00
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