Microstates

Showing 3401 through 3500 of 5077
Rank Microstate SMILES ΔG / kcal M-1
3401 ALP-POS-347519b5-3_44 molecule CS(=O)(=O)[N@]1C[C@H]2[C@@H]3CC[C@H]([C@@H]2[C@H](C1)C(=O)Nc4cncc5c4cccc5)O3 −5.6 ± 0.2
3402 RAL-THA-1d44ff04-9_1 molecule CS(=O)(=O)NCc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 −5.6 ± 0.3
3403 MIC-UNK-460e637d-2_3 molecule C[N@@H+]1CCN(C[C@H]1CO[C@@H]2CC(=O)N2)C(=O)Cc3cncc4c3cccc4 −5.6 ± 0.5
3404 MAK-UNK-c749d764-10_6 molecule CSN(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@H]3O)C(F)F −5.6 ± 0.4
3405 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 −5.6 ± 0.2
3406 EDJ-MED-e9a22d5d-1_2 molecule C#CC[N@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −5.6 ± 0.4
3407 MAT-POS-24589f88-2_1 molecule CS(=O)(=O)[N@@]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −5.61 ± 0.09
3408 JOH-UNI-3fc3434e-6_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](CC#N)c3cccc(c3)Cl −5.6 ± 0.4
3409 MAT-POS-78e1d523-2_1 molecule CNC(=O)[C@@]1(CCOc2c1cc(cc2)Cl)CC(=O)Nc3cncc4c3cccc4 −5.61 ± 0.09
3410 RYA-UNI-8a7f7a0d-1_2 molecule c1ccc2c(c1)cncc2NC(=O)N(c3ccc(cc3)Cl)c4cc(cc(c4)Cl)O[C@H]5CC(=O)N5 −5.6 ± 0.2
3411 MAT-POS-4223bc15-20_2 molecule CCOC(=O)N1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −5.6 ± 0.2
3412 ED_-GRI-5b13fbe2-47_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@H](C(=O)[O-])F −5.6 ± 0.4
3413 MAT-POS-61f37a1a-15_1 molecule Cn1c(nc2c1c(=O)[nH]c(=O)n2C)C[NH2+]C[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −5.61 ± 0.10
3414 EDJ-MED-d1555997-1_4 molecule CS(=O)(=O)[N@]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3c(ccc4)F)Cl −5.6 ± 0.2
3415 MAT-POS-e6dd326d-4_1 molecule CS(=O)(=O)NC[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.61 ± 0.09
3416 MAR-UCB-6ab2ec87-6_2 molecule C[N@]1C[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.6 ± 0.7
3417 RAL-THA-2d450e86-24_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(ccc3Cl)Cl −5.6 ± 0.4
3418 LAU-MED-88a3970a-18_1 molecule CNC(=O)CCc1cc(cc2c1OCC[C@@H]2C(=O)Nc3cncc4c3cccc4)Cl −5.6 ± 0.1
3419 EDJ-MED-841e0cf0-7_1 molecule CNS(=O)(=O)[N@@]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cc(cc4)F)Cl −5.6 ± 0.2
3420 MAT-POS-f39f51fd-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CC(=O)Nc4c3cc(cc4Cl)Cl −5.60 ± 0.10
3421 RAL-THA-05e671eb-3_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3ccc(c4)Cl −5.6 ± 0.5
3422 DAR-DIA-0d514e7d-32_16 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3[C@H]4C[C@H]4CO[C@H]5[C@@H]3C=C(C=C5)Cl −5.6 ± 0.4
3423 EDJ-MED-d203f206-26_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@H](C5)O −5.6 ± 0.3
3424 MAT-POS-e9e99895-2_5 molecule CC(C)[N@@H+]1CCO[C@@H](C1)C(=O)N[C@](C)(c2ccc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −5.59 ± 0.09
3425 MAT-POS-8a69d52e-5_1 molecule C[C@H]1COc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl −5.59 ± 0.10
3426 ALP-POS-5bb456a5-1_2 molecule C[C@H]1C[N@@](CC[C@@H]1NC(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −5.59 ± 0.09
3427 MAT-POS-fce787c2-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](C#N)c3ccc(c(c3)Cl)Cl −5.59 ± 0.10
3428 ED_-GRI-5b13fbe2-56_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCc5n[n-]nn5 −5.6 ± 0.7
3429 EDJ-MED-92e193ae-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(cc4)Cl −5.59 ± 0.10
3430 EDJ-MED-d203f206-22_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@@H]5C(=O)N −5.6 ± 0.4
3431 DAR-DIA-f6ee7aeb-1_3 molecule c1ccc2c(c1)cncc2N3C[C@@H](C[C@H](C3=O)c4cccc(c4)Cl)c5ccccc5C#N −5.6 ± 0.4
3432 MAT-POS-4223bc15-11_12 molecule C[C@H]1CC[N@](C1)S(=O)(=O)[N@@]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −5.59 ± 0.10
3433 ALF-EVA-07677224-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)c5cnns5 −5.6 ± 0.2
3434 ALP-UNI-76695c4f-3_1 molecule Cn1c(=O)c2c(cn1)CN(CC2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −5.6 ± 0.5
3435 ALF-EVA-0b412456-5_1 molecule c1cc2cncc(c2cc1C[NH3+])NC(=O)Cc3cc(cc(c3)Cl)O[C@@H]4CC(=O)N4 −5.59 ± 0.09
3436 ALP-UNI-dbbfd3db-17_1 molecule Cc1c(c(=O)n2c(n1)cc[nH]2)CC(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −5.6 ± 0.2
3437 ALF-EVA-0b412456-7_2 molecule c1cc2c(cc1OCC3CC3)cncc2NC(=O)Cc4cc(cc(c4)Cl)O[C@H]5CC(=O)N5 −5.6 ± 0.2
3438 MIC-UNK-ea4eb352-9_1 molecule CO[C@@]1(CCS(=O)(=O)c2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cccc4 −5.6 ± 0.4
3439 ALP-UNI-8e43a71e-1_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCS(=O)(=O)[N@]6[C@H]5CCCC6 −5.6 ± 0.2
3440 EDJ-MED-841e0cf0-7_4 molecule CNS(=O)(=O)[N@]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cc(cc4)F)Cl −5.6 ± 0.2
3441 EDJ-MED-923a35c2-4_2 molecule C[C@]1(C[N@@](Cc2c1cc(c(c2)F)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cc(cc4)F −5.6 ± 0.2
3442 ALP-POS-ddb41b15-6_1 molecule c1ccc2c(c1)cncc2NC(=O)Oc3cccc(c3)Cl −5.6 ± 0.1
3443 MAT-POS-de59a476-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3ccc(c(c3)Cl)Cl)OCC(=O)NC4CC4 −5.6 ± 0.3
3444 EDJ-MED-139368ae-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@](Cc4c3cccc4)S(=O)(=O)N5CCOCC5 −5.6 ± 0.2
3445 ALP-POS-347519b5-2_25 molecule CO[C@@]1(C[N@@](C[C@@H]2[C@H]1[C@H]3CC[C@@H]2C3)S(=O)(=O)C)C(=O)Nc4cncc5c4cccc5 −5.6 ± 0.2
3446 RAL-THA-05e671eb-32_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3c(ccc4)Cl −5.6 ± 0.3
3447 EDG-MED-4c68219f-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)N −5.6 ± 0.5
3448 EDJ-MED-6bf93aa8-1_2 molecule CNS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)OC −5.6 ± 0.2
3449 EDJ-MED-f893e2a1-10_2 molecule CC(C)(CNC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)C#N −5.6 ± 0.5
3450 PET-UNK-acd70dee-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5nncs5 −5.6 ± 0.3
3451 ALP-POS-347519b5-1_49 molecule CS(=O)(=O)[N@@]1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2[C@H](C1)C(=O)Nc4cncc5c4cccc5 −5.6 ± 0.2
3452 MAT-POS-e9e99895-13_7 molecule C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)[C@H]4CC[N@H+](C4)C −5.57 ± 0.09
3453 ALP-POS-a0a4abd7-6_1 molecule c1ccc2c(c1)cncc2N(CCc3ccc[nH]c3=O)C(=O)[C@@H]4CCOc5c4ccc(c5)Cl −5.6 ± 0.3
3454 JOH-UNI-3fc3434e-3_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)CC(F)(F)F −5.6 ± 0.4
3455 ALP-POS-a0a4abd7-7_1 molecule Cn1c(=O)c(c[nH]c1=O)CCN(c2cncc3c2cccc3)C(=O)[C@@H]4CCOc5c4ccc(c5)Cl −5.6 ± 0.2
3456 EDG-MED-90036822-73_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5[C@H]6[N@@H+]5CCC6 −5.6 ± 0.4
3457 ALP-UNI-b33a865d-1_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5cnc[nH]5 −5.57 ± 0.10
3458 ED_-GRI-5b13fbe2-37_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5cn(nn5)C[C@@H]6CCC[NH2+]6 −5.6 ± 0.4
3459 VLA-MRT-8c78ee15-3_1 molecule CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)C(=O)N(C(=O)N3)c4cncc5c4cccc5)Cl −5.6 ± 0.1
3460 EDJ-MED-d203f206-42_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@H]([C@H]5CO)CO −5.6 ± 0.4
3461 MAT-POS-ec6d90b7-2_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@]4(CCOc5c4cc(cc5)Cl)OC3=O −5.56 ± 0.10
3462 MIC-UNK-c5a20098-1_1 molecule c1ccc2c(c1)cncc2C(=O)C3CCN(CC3)c4cccc(c4)Cl −5.6 ± 0.3
3463 RAL-THA-58fba2bc-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)[O-] −5.56 ± 0.09
3464 EDJ-MED-c82a5324-1_8 molecule CNC(=O)[C@H](CO)[N@H+]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −5.6 ± 0.2
3465 MAT-POS-24589f88-4_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5cn(nn5)C[C@H]6CCCO6 −5.56 ± 0.09
3466 BEN-DND-c852c98b-7_1 molecule c1cc2cncc(c2cc1C(F)F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −5.6 ± 0.3
3467 DAR-DIA-0587064e-21_1 molecule c1ccc(cc1)CCOc2cc(cc3c2NCC[C@@H]3C(=O)Nc4cncc5c4cccc5)Cl −5.6 ± 0.2
3468 ALF-EVA-ced740bd-2_2 molecule COc1cc2cncc(c2c(c1)Cl)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −5.6 ± 0.3
3469 RAL-THA-05e671eb-12_1 molecule Cc1ccc2c(c1)OCC[C@@H]2C(=O)Nc3cncc4c3cccc4 −5.6 ± 0.4
3470 ALP-UNI-3496895b-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[NH+](CC5)CCCO −5.6 ± 0.4
3471 PET-UNK-d61f3ea6-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)N5CCCC5 −5.5 ± 0.3
3472 EDG-MED-90036822-94_14 molecule C[C@H]1C[C@@H]1[C@H]([C@H](C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)F)O −5.5 ± 0.4
3473 MAT-POS-c74bc7b3-2_1 molecule C[C@@]1(CCNc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −5.55 ± 0.10
3474 EDG-MED-90036822-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H](C[NH3+])F −5.5 ± 0.4
3475 MAT-POS-2bb0cf2b-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)C[NH3+] −5.55 ± 0.10
3476 ALP-POS-5bb456a5-1_14 molecule C[C@H]1C[N@@](CC[C@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −5.54 ± 0.09
3477 ED_-GRI-5b13fbe2-43_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@@H](CF)[NH3+] −5.5 ± 0.3
3478 MAK-UNK-c749d764-4_8 molecule CS[C@H]1CCC[C@H]([C@H]1O)CC(=O)Nc2cncc3c2cccc3 −5.5 ± 0.3
3479 EDG-MED-90036822-74_7 molecule C[N@@H+]1C[C@H](C[C@H]1C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)F −5.5 ± 0.4
3480 DAR-DIA-0587064e-11_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCNc4c3cc(cc4OCCC(F)(F)F)Cl −5.5 ± 0.2
3481 NIR-THE-5be8b355-1_2 molecule c1ccc2c(c1)cncc2N(CCc3c[nH]c(=O)[nH]c3=O)C(=O)[C@H]4CCOc5c4ccc(c5)Cl −5.5 ± 0.2
3482 ALP-UNI-0676e700-23_1 molecule Cn1cc(nn1)c2cc(no2)C(=O)NC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −5.5 ± 0.3
3483 ALP-POS-c3a96089-2_1 molecule Cc1ccc(nc1)N(Cc2cscn2)C(=O)Cc3cncc4c3cccc4 −5.54 ± 0.10
3484 EDJ-MED-139368ae-1_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@](Cc4c3cccc4)S(=O)(=O)N5CCOCC5 −5.5 ± 0.2
3485 MAT-POS-64942dd0-3_4 molecule CS(=O)(=O)[N@]1Cc2cc(c(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl)F −5.5 ± 0.3
3486 BEN-BAS-5c03e89e-2_3 molecule CC(C)([C@@H]1C=Nc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl)O −5.5 ± 0.4
3487 EDG-MED-10fcb19e-1_1 molecule CO[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)NS(=O)(=O)C −5.5 ± 0.2
3488 MAT-POS-e6dd326d-13_2 molecule CN(C)C(=O)C[NH2+]C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.53 ± 0.10
3489 ALP-UNI-0676e700-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CCNC(=O)[C@@H]5CCCO5 −5.5 ± 0.4
3490 MIC-UNK-6e9f8a43-1_4 molecule CS[C@]1(C[N@](Cc2c1cc(cc2)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cccc4 −5.5 ± 0.3
3491 EDJ-MED-7587a9ee-3_1 molecule CS(=O)(=O)[N@@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −5.5 ± 0.3
3492 ALP-POS-67d5babe-1_5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC[N@@H+]5CC[C@H]6CS(=O)(=O)C[C@@H]6C5 −5.5 ± 0.2
3493 EDG-MED-ba1ac7b9-12_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@@H]5c6n[n-]nn6 −5.52 ± 0.10
3494 EDJ-MED-841e0cf0-8_1 molecule C[C@]1(C[N@@](Cc2c1cc(c(c2)Cl)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cc(cc4)F −5.5 ± 0.3
3495 PET-UNK-e8c7a26f-1_1 molecule C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3ccc(cc3)Cl −5.5 ± 0.2
3496 EDJ-MED-c82a5324-1_5 molecule CNC(=O)[C@@H](CO)[N@@H+]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −5.5 ± 0.4
3497 PET-UNK-1320d94d-22_1 molecule CN(C)C(=O)[C@H]1CC[C@H](O1)C(=O)N(C)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.5 ± 0.2
3498 ALF-EVA-07677224-8_3 molecule Cn1cc(nc1)S(=O)(=O)[N@@]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −5.5 ± 0.2
3499 VLA-UNK-3a43cd95-3_1 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CCOc5c4cc(c(c5)F)Cl −5.5 ± 0.1
3500 ALP-POS-347519b5-3_57 molecule CS(=O)(=O)[N@@]1C[C@@H]2[C@@H]3CC[C@H]([C@H]2[C@H](C1)C(=O)Nc4cncc5c4cccc5)O3 −5.5 ± 0.4
Last updated 2021-06-04T18:13:56.580002+00:00
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