Microstates

Showing 4501 through 4600 of 5077
Rank Microstate SMILES ΔG / kcal M-1
4501 MAK-UNK-83e0a0b4-2_1 molecule c1cc2c(cc1CN3CC[NH2+]CC3)cncc2N(CCNC4C[NH2+]C4)C(=O)[C@@H]5CCOc6c5cc(cc6)Cl −4.0 ± 0.1
4502 ALP-POS-a0a4abd7-5_2 molecule Cc1cc(c[nH]c1=O)NC[C@]2(CCOc3c2ccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −4.0 ± 0.2
4503 ALP-POS-a0a4abd7-7_2 molecule Cn1c(=O)c(c[nH]c1=O)CCN(c2cncc3c2cccc3)C(=O)[C@H]4CCOc5c4ccc(c5)Cl −4.0 ± 0.3
4504 MAT-POS-de59a476-4_2 molecule COCCO[C@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3 −4.01 ± 0.10
4505 EDJ-MED-611d11e7-9_1 molecule COc1ccc2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(c(c4)F)Cl −4.0 ± 0.4
4506 PET-UNK-9b23ef84-8_1 molecule CO[C@]1(CN(Cc2c1cc(cc2)Cl)c3ncno3)C(=O)Nc4cncc5c4cccc5 −4.0 ± 0.3
4507 MAT-POS-de59a476-5_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3ccc(c(c3)Cl)Cl)OCCO −4.0 ± 0.4
4508 JOH-UNI-21fd6073-4_1 molecule c1ccc2c(c1)cncc2N(CC(=O)On3c(ccc3O)O)C(=O)[C@@H]4COc5c4cc(cc5)Cl −4.0 ± 0.3
4509 ALF-EVA-b701bd13-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCC(=O)Nc4c3cc(c(c4)Cl)Cl −4.0 ± 0.2
4510 ALP-UNI-8e43a71e-15_17 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@@H]5C[C@@H]6[C@@H]5C[C@H](C6)C(=O)N −4.0 ± 0.3
4511 ALF-EVA-82cf4849-7_1 molecule c1cc2c(cc1C#N)cncc2NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl −4.0 ± 0.2
4512 EDG-MED-ba1ac7b9-29_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N(Cc5ccc(cn5)O)C6CC6 −4.0 ± 0.2
4513 ED_-GRI-5b13fbe2-45_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@H](Cc5cn(nn5)CC6CC6)[NH3+] −4.0 ± 0.4
4514 RAL-THA-05e671eb-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3ccc(c4)Cl −4.0 ± 0.7
4515 KAD-UNI-877d7bed-1_3 molecule c1ccc(cc1)[C@@](COc2cc(cc3c2OCC[C@H]3C(=O)Nc4cncc5c4cccc5)Cl)(C(=O)N)O −4.0 ± 0.4
4516 ALP-UNI-ba800595-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCNc4c3cc(c(c4)F)Cl −4.0 ± 0.3
4517 EDJ-MED-139368ae-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@](Cc4c3cccc4)S(=O)(=O)N5CC(C5)C#N −4.0 ± 0.4
4518 EDJ-MED-fa7708b3-1_1 molecule CNS(=O)(=O)C[N@@]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −4.0 ± 0.3
4519 ALP-UNI-8e43a71e-15_32 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@H]5C[C@H]6[C@H]5C[C@H](C6)C(=O)N −4.0 ± 0.1
4520 MIC-UNK-54748b58-3_1 molecule CNC(=O)C[N@@]1C[C@@H](c2cc(c(cc2S1(=O)=O)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −4.0 ± 0.3
4521 MAT-POS-e9e99895-13_3 molecule C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)[C@H]4CC[N@@H+](C4)C −3.97 ± 0.10
4522 EDJ-MED-d08626de-2_1 molecule CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −4.0 ± 0.4
4523 ERI-UCB-8d4e5055-2_1 molecule c1cc2cncc(c2cc1CN3CC[NH2+]CC3)NC(=O)[C@@H]4CCOc5c4cc(cc5)Cl −4.0 ± 0.3
4524 MAT-POS-24589f88-11_7 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CC[C@H](O5)C(=O)N6CCCC6 −3.97 ± 0.10
4525 EDG-MED-90036822-43_1 molecule Cc1cncn1CC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −4.0 ± 0.6
4526 ALP-UNI-3496895b-2_8 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H]6[C@H]5CCC[N@H+]6CCO −4.0 ± 0.3
4527 RAL-THA-05e671eb-9_1 molecule Cc1cc2c(cc1Cl)[C@@H](CCO2)C(=O)Nc3cncc4c3cccc4 −4.0 ± 0.6
4528 EDJ-MED-cf4b0d25-4_1 molecule CC(=O)N[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −3.97 ± 0.09
4529 EDG-MED-ba1ac7b9-22_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5Cc6c(nc[nH]6)C[C@H]5C(=O)N −3.96 ± 0.09
4530 PET-UNK-1320d94d-13_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3ccc(c(c3)Cl)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCOCC5 −4.0 ± 0.5
4531 EDJ-MED-841e0cf0-5_2 molecule c1cc2cncc(c2cc1F)NC(=O)[C@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)C5CC5 −4.0 ± 0.4
4532 CHO-MSK-5891c1ff-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@@H]5C[C@H](CO5)CO −4.0 ± 0.6
4533 MAT-POS-e9e99895-2_8 molecule CC(C)[N@H+]1CCO[C@H](C1)C(=O)N[C@](C)(c2ccc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −3.95 ± 0.10
4534 EDJ-MED-a6bd50ad-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CC(=O)Nc4c3cc(cc4)Cl −4.0 ± 0.4
4535 KAD-UNI-80f122c8-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)NCC56CC(C5)(CO6)C(=O)N −3.95 ± 0.10
4536 RAL-THA-e002e396-12_1 molecule CCOC[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −3.9 ± 0.2
4537 DAR-DIA-ecdbc7dd-6_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCNc4c3cc(cc4)Cl)Cn5cnc6c5cccc6 −3.9 ± 0.1
4538 ALF-EVA-5b152d2f-5_1 molecule c1cc2c(cc1C3CCC3)cncc2NC(=O)[C@@H]4CCOc5c4cc(cc5)Cl −3.9 ± 0.3
4539 ALF-EVA-a24cc7ce-6_2 molecule c1ccc2c(c1)cncc2C(=O)N[C@H]3CCOc4c3cc(cc4)Cl −3.9 ± 0.5
4540 MAT-POS-4223bc15-24_2 molecule CN(C)C(=O)C[N@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −3.94 ± 0.09
4541 MIC-UNK-0a05c952-3_4 molecule c1ccc2c(c1)cncc2N3[C@H](C[C@H](C3=O)c4ccc(c(c4)Cl)Cl)[C@@H]5CO5 −3.9 ± 0.3
4542 EDJ-MED-841e0cf0-3_2 molecule CO[C@@]1(C[N@](Cc2c1cc(cc2)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cc(cc4)F −3.9 ± 0.1
4543 EDG-MED-90036822-74_8 molecule C[N@H+]1C[C@H](C[C@H]1C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)F −3.9 ± 0.5
4544 ALP-POS-d91e0300-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(c(c4)F)Cl −3.9 ± 0.3
4545 EDJ-MED-c82a5324-3_1 molecule CC(C)(CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl)O −3.9 ± 0.4
4546 ALP-UNI-3735e77e-3_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(c(c4)Cl)F −3.9 ± 0.5
4547 EDG-MED-90036822-17_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H](CF)O −3.9 ± 0.5
4548 ALF-EVA-07677224-4_4 molecule C[C@H]1[C@H](CCO1)S(=O)(=O)[N@@]2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −3.9 ± 0.5
4549 PET-UNK-03fd2068-10_2 molecule CO[C@]1(C[N@](Cc2c1cc(c(c2)F)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cc(cc4)F −3.9 ± 0.3
4550 ALF-EVA-07677224-4_1 molecule C[C@@H]1[C@@H](CCO1)S(=O)(=O)[N@@]2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −3.9 ± 0.5
4551 RUB-POS-1325a9ea-10_1 molecule COc1cc2cncc(c2cc1OC)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −3.9 ± 0.1
4552 DAR-DIA-ecdbc7dd-13_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH+]5CC5 −3.9 ± 0.3
4553 LON-WEI-5e7d1b3e-60_1 molecule CC1CC[NH+](CC1)CCCNC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −3.9 ± 0.6
4554 MIC-UNK-5a93dd5f-12_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@]4CC[C@@H](C4)[NH+]5CCCCC5 −3.9 ± 0.3
4555 MIC-UNK-a28eba03-2_1 molecule C[NH+]1CCN(CC1)C(=O)Cc2cncc3c2cccc3 −3.9 ± 0.5
4556 ALP-POS-67d5babe-1_10 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC[N@@H+]5CC[C@@H]6CS(=O)(=O)C[C@H]6C5 −3.9 ± 0.9
4557 PET-UNK-10339a1d-1_2 molecule CN([C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 −3.9 ± 0.4
4558 MAT-POS-4223bc15-3_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)C5CC5 −3.88 ± 0.09
4559 DAR-DIA-f6ee7aeb-6_2 molecule c1ccc2c(c1)cncc2N3C[C@H]([C@@H](CC3=O)c4cccc(c4)Cl)c5c[nH]c(=O)[nH]c5=O −3.9 ± 0.3
4560 MIC-UNK-0a05c952-1_5 molecule c1ccc2c(c1)cncc2N3[C@@H](C[C@@H](C3=O)c4cccc(c4)Cl)[C@H]5CO5 −3.9 ± 0.2
4561 ALP-UNI-58319883-1_1 molecule CS(=O)(=O)NCc1ccc(cc1[C@@H]2CCCN(C2=O)c3cncc4c3cccc4)Cl −3.9 ± 0.3
4562 ALP-POS-347519b5-3_22 molecule CS(=O)(=O)[N@]1C[C@@H]2[C@H]3CC[C@@H]([C@H]2[C@@H](C1)C(=O)Nc4cncc5c4cccc5)O3 −3.9 ± 0.2
4563 MAK-UNK-c749d764-21_8 molecule CCCCN(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@H]3O)C(F)F −3.9 ± 0.2
4564 ALF-EVA-650655fc-2_2 molecule c1ccc2c(c1)cncc2NC(=O)N(CCC3CCC3)c4cc(cc(c4)Cl)O[C@H]5CC(=O)N5 −3.9 ± 0.1
4565 RUB-POS-1325a9ea-5_1 molecule Cc1cccc2c1cncc2NC(=O)Cc3cccc(c3)Cl −3.86 ± 0.08
4566 ED_-GRI-5b13fbe2-55_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@]5(C[NH2+]C[C@@H]5CO)F −3.9 ± 0.5
4567 JAG-UCB-f37eaa14-6_2 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](c5c4cc(cc5)Cl)[C@@H]6CC(=O)N6 −3.9 ± 0.3
4568 MAT-POS-4223bc15-9_5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)[C@H]5CCC[C@@H]5O −3.9 ± 0.4
4569 MAT-POS-4223bc15-12_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CCC5)C#N −3.86 ± 0.10
4570 ALF-EVA-07677224-2_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)c5ccc(s5)F −3.9 ± 0.5
4571 EDG-MED-ba1ac7b9-30_1 molecule C[NH+]1CCC(CC1)N(CCO)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −3.9 ± 0.3
4572 MAK-UNK-c749d764-4_5 molecule CS[C@@H]1CCC[C@@H]([C@H]1O)CC(=O)Nc2cncc3c2cccc3 −3.9 ± 0.2
4573 ALP-POS-2da19ca7-4_1 molecule Cn1c(nnn1)C2CCN(CC2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −3.9 ± 0.4
4574 MIC-UNK-54748b58-1_4 molecule CNC(=O)C[N@]1C[C@H](c2cc(ccc2S1(=O)=O)Cl)C(=O)Nc3cncc4c3cccc4 −3.9 ± 0.3
4575 MIC-UNK-ea4eb352-3_2 molecule CO[C@]1(CCNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −3.9 ± 0.2
4576 KAD-UNI-cb0f2bbc-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5ccc(cc5)N6CCNC(=O)C6 −3.8 ± 0.3
4577 MAT-POS-e6dd326d-11_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)C[NH2+]CC(=O)[O-] −3.8 ± 0.5
4578 JOH-UNI-ee5ed7c8-1_1 molecule C#CC(=O)c1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl −3.8 ± 0.5
4579 ALP-UNI-dbbfd3db-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)Cn5c(=O)c(=O)n6c(n5)CCC6 −3.8 ± 0.2
4580 EDJ-MED-ee07cf00-13_2 molecule Cc1nc2n(n1)C[C@@H](CC2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −3.8 ± 0.3
4581 EDG-MED-90036822-74_4 molecule C[N@H+]1C[C@H](C[C@@H]1C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)F −3.8 ± 0.2
4582 PET-UNK-ac320b15-7_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@H](O4)C(=O)N5CCCC5 −3.8 ± 0.4
4583 ALP-POS-5bb456a5-1_6 molecule C[C@H]1C[N@@](CC[C@H]1NC(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −3.83 ± 0.09
4584 ED_-GRI-5b13fbe2-7_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5cn(nn5)C[C@@H]6C[NH2+]CCO6 −3.8 ± 0.5
4585 MAT-POS-8293a91a-4_1 molecule CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −3.8 ± 0.5
4586 MAT-POS-4223bc15-18_2 molecule CN(C)C(=O)N1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −3.81 ± 0.09
4587 ALF-EVA-650655fc-6_2 molecule c1ccc2c(c1)cncc2NC(=O)N(CCC3CCOCC3)c4cc(cc(c4)Cl)O[C@H]5CC(=O)N5 −3.8 ± 0.2
4588 ED_-GRI-5b13fbe2-2_2 molecule C[C@H](CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)[NH2+]Cc5cc(no5)C(=O)[O-] −3.8 ± 0.6
4589 LON-WEI-5e7d1b3e-30_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)Nc3nc4ccccc4s3 −3.8 ± 0.2
4590 LEE-CAM-7ab9b158-4_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COC[C@H]5CN6C[C@@H](O5)CCC6=O −3.8 ± 0.4
4591 EDG-MED-90036822-16_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H](CF)O −3.8 ± 0.5
4592 BEN-DND-f2e727cd-6_3 molecule C[N@@H+]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −3.79 ± 0.10
4593 EDJ-MED-7587a9ee-1_1 molecule CN1C(=O)N(C(=O)[C@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)C)c4cncc5c4cccc5 −3.8 ± 0.3
4594 EDG-MED-10fcb19e-5_2 molecule CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)c5c[nH]nc5 −3.8 ± 0.3
4595 ALP-UNI-8e43a71e-2_9 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]6[C@@H]5CCC[N@H+]6CCO −3.78 ± 0.10
4596 ED_-GRI-5b13fbe2-52_1 molecule C[C@@](CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(c5cn(nn5)CC6CC6)[NH3+] −3.8 ± 0.7
4597 EDJ-MED-ce467fd5-1_2 molecule CNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C −3.8 ± 0.4
4598 PET-UNK-1320d94d-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCOCC5 −3.8 ± 0.5
4599 ED_-GRI-5b13fbe2-69_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@H]5C[C@@H]5[NH3+] −3.8 ± 0.6
4600 EDG-MED-90036822-85_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5C[C@H]([C@@H](C5)F)O −3.8 ± 0.7
Last updated 2021-06-04T18:13:56.580002+00:00
Generated by fah-xchem version 0.1.0+79.gd44a60c.dirty