Microstates

Showing 4401 through 4500 of 7698
Rank Microstate SMILES ΔG / kcal M-1
4401 EDJ-MED-ee07cf00-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)C#N −8.9 ± 0.5
4402 EN300-98099_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cc(cs5)S(=O)(=O)N −8.9 ± 0.4
4403 KAD-UNI-8a629cb0-19_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)c5ccnc6c5CC(=O)N6 −8.9 ± 0.3
4404 EN300-316679_2_1_1 molecule CCC[C@@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −8.9 ± 0.3
4405 MIC-UNK-16ccb665-3_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C(F)F −8.9 ± 0.3
4406 BEN-DND-f2e727cd-1_1 molecule c1ccc2c(c1)cncc2NC(=O)N3CCOc4c3cc(cc4)Cl −8.9 ± 0.2
4407 EN300-33601_1_2_1 molecule CN1C[C@H](CC1=O)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.9 ± 0.2
4408 EN300-107435_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5CCCCS5(=O)=O −8.9 ± 0.3
4409 EDJ-MED-28ec730d-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC5CCOCC5 −8.9 ± 0.2
4410 ALP-UNI-3496895b-2_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]6[C@H]5CCC[N@@H+]6CCO −8.9 ± 0.6
4411 EN300-07752_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5C[C@@H](C[C@@H]5C(=O)N)O −8.9 ± 0.5
4412 EN300-249093_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CCOC[C@@H]5CC(=O)N −8.9 ± 0.3
4413 EN300-331828_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CO[C@@H]5COC[C@H]5O −8.9 ± 0.3
4414 ALP-POS-3b848b35-2_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)O[C@@H]4CC(=O)N4 −8.88 ± 0.10
4415 EN300-117414_1_2_1 molecule C[C@H](CO)N(C)C(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −8.9 ± 0.4
4416 EN300-204507_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC(C5)(CO)F −8.9 ± 0.3
4417 EN300-204507_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC(C5)(CO)F −8.9 ± 0.3
4418 DAR-DIA-6a508060-4_2 molecule COc1cc(cc2c1OCC[C@H]2C(=O)Nc3cncc4c3cccc4)Cl −8.9 ± 0.1
4419 EN300-248888_2_1_1 molecule C[C@@](C=C)(C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −8.9 ± 0.3
4420 EN300-7444533_4_4_1 molecule C[C@H]1C[C@H](C(=O)O1)C(=O)NCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.9 ± 0.4
4421 MIC-UNK-cdc2493e-8_8 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)[C@H]4CC[C@H]5CCCC[C@H]5C4 −8.9 ± 0.4
4422 RAL-THA-1d44ff04-1_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)OCc4[nH]ccn4 −8.9 ± 0.4
4423 EN300-195756_4_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@@H]5CCC(=O)N5 −8.9 ± 0.4
4424 EN300-257405_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@](C5)(CC#N)O −8.9 ± 0.3
4425 EN300-7427921_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC(C5)n6cnnc6 −8.9 ± 0.3
4426 EN300-12440_3_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@@H]5CC(=O)N(C5)C6CC6 −8.9 ± 0.3
4427 EN300-148421_3_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@]5(CCOC5)O −8.9 ± 0.4
4428 BEN-DND-c852c98b-7_1 molecule c1cc2cncc(c2cc1C(F)F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −8.87 ± 0.06
4429 EN300-217526_4_1_1 molecule CCn1c(c(nn1)C)C(=O)NCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.9 ± 0.3
4430 EDJ-MED-ee07cf00-2_2 molecule Cc1c(c(=O)n2c(n1)cc[nH]2)CC(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −8.9 ± 0.4
4431 EN300-7352736_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5C[C@@H]([C@@H](CO5)O)O −8.9 ± 0.3
4432 EN300-69312_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC[C@@H](C5)O −8.9 ± 0.3
4433 EN300-1627945_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CO[C@@H]5CCCOC5 −8.9 ± 0.2
4434 EN300-49064_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NC5COC5 −8.9 ± 0.3
4435 EN300-172640_1_4_1 molecule C[C@H]1[C@H](NC(=O)O1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.9 ± 0.2
4436 DAR-DIA-6a508060-11_2 molecule c1ccc2c(c1)cncc2NC(=O)C3CC(C3)[C@H]4C[C@@H]4Cl −8.9 ± 0.2
4437 EN300-104746_1_1_1 molecule CC[C@@](C)(C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −8.9 ± 0.3
4438 EN300-1703015_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(=O)Nc5[nH]ccn5 −8.9 ± 0.3
4439 JOH-SUS-a69c159d-5_1_1 molecule c1cc2c(cc1F)c(cnc2F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −8.86 ± 0.06
4440 EN300-191495_2_1_1 molecule CS(=O)(=O)C1(CC1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.9 ± 0.4
4441 ALP-UNI-76695c4f-4_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]6CS(=O)(=O)C[C@H]6C5 −8.9 ± 0.4
4442 EN300-75209_2_1_1 molecule C[C@@H](CS(=O)(=O)C)N(C)C(=O)CC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −8.9 ± 0.3
4443 MIC-UNK-5a93dd5f-3_16 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@H]5C4 −8.9 ± 0.3
4444 EN300-649738_4_1_1 molecule Cc1c(n(nn1)C)C(=O)NCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.9 ± 0.3
4445 EN300-6335413_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5C[C@H]5C(=O)NCCO −8.9 ± 0.4
4446 EN300-244122_1_1_1 molecule CC1(CN(C1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)CO −8.9 ± 0.3
4447 DAR-DIA-6a508060-11_1 molecule c1ccc2c(c1)cncc2NC(=O)C3CC(C3)[C@@H]4C[C@@H]4Cl −8.9 ± 0.2
4448 EN300-7396882_2_1_1 molecule CC1(CC(C1)O)NC(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.9 ± 0.3
4449 EN300-6482296_4_5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCNC(=O)[C@@H]5CO[C@@H]6[C@H]5COC6 −8.9 ± 0.4
4450 EN300-364992_3_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)CC[C@H]5CC[C@H](O5)C(=O)N −8.9 ± 0.3
4451 EN300-1704404_1_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CNC(=O)CC56CCC6 −8.9 ± 0.3
4452 EN300-266736_1_1_1 molecule Cc1c(nc[nH]1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.9 ± 0.2
4453 EN300-21009_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H]5CCCO5 −8.9 ± 0.3
4454 MAK-UNK-3875bbc8-3_1 molecule CN(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cccc4 −8.9 ± 0.1
4455 EN300-761220_4_1_1 molecule CC(=O)N1CSC[C@@H]1C(=O)NCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.9 ± 0.3
4456 MAT-POS-f39f51fd-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CC(=O)Nc4c3cc(cc4Cl)Cl −8.9 ± 0.3
4457 EN300-209532_2_1_1 molecule CN(CCC(=O)N)C(=O)CC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −8.9 ± 0.3
4458 DAR-DIA-23e5a6a0-8_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C[C@@H]5CC6([NH2+]5)COC6)Cl −8.9 ± 0.4
4459 EN300-633533_2_1_1 molecule CS(=O)(=O)[C@@H]1C[C@]1(COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C#N −8.9 ± 0.3
4460 EN300-7459545_2_1_1 molecule CN(C)C[C@@](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(C(F)(F)F)O −8.9 ± 0.5
4461 EN300-304051_2_1_1 molecule Cn1cc(nn1)CN(C)C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.9 ± 0.3
4462 EN300-6503811_4_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCNC(=O)[C@H](Cc5cnc[nH]5)O −8.9 ± 0.3
4463 ALP-POS-5bb456a5-4_1 molecule Cn1c(nnn1)C2=CCN(CC2)C(=O)C[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −8.9 ± 0.6
4464 JAG-UCB-706446eb-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)Nc5ccn[nH]5 −8.9 ± 0.2
4465 EN300-84476_1_1_1 molecule C[C@@H](CNC(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −8.9 ± 0.3
4466 JOH-UNI-3fc3434e-1_1 molecule C#CC(=O)c1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl −8.8 ± 0.3
4467 EN300-77092_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC5OCCO5 −8.8 ± 0.2
4468 BEN-DND-c852c98b-2_1 molecule c1cc2cncc(c2cc1OC(F)(F)F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −8.85 ± 0.06
4469 EN300-82616_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H]5CCCNC5=O −8.8 ± 0.2
4470 MAT-POS-b3e365b9-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −8.85 ± 0.03
4471 ADA-UCB-dc2b944c-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@]34C[C@H]3COc5c4cc(cc5)Cl −8.8 ± 0.3
4472 DAR-DIA-076fb6ea-1_1 molecule C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −8.8 ± 0.4
4473 EN300-10397_4_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCNC(=O)CNC(=O)N −8.8 ± 0.2
4474 ALP-POS-ce760d3f-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O)Cl −8.8 ± 0.1
4475 MAK-UNK-c749d764-26_7 molecule c1ccc2c(c1)cncc2NC(=O)C[C@@H]3CCCC[C@H]([C@H]3O)Cl −8.8 ± 0.4
4476 EN300-76382_3_1_1 molecule CCNC(=O)NC(C)(C)C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −8.8 ± 0.3
4477 EN300-7448078_1_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC6(CC5)[C@@H](C[C@H]6O)O −8.8 ± 0.3
4478 MIC-UNK-cdc2493e-5_3 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C4C[C@@H]5CCCC[C@H]5C4 −8.8 ± 0.5
4479 VLA-UCB-1dbca3b4-15_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −8.84 ± 0.04
4480 RAL-THA-8416115c-5_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5[nH]ccn5 −8.8 ± 0.3
4481 EN300-253462_1_1_1 molecule CN(C)C(=O)[C@@H]1C[C@@H]1C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.8 ± 0.3
4482 MAT-POS-f7918075-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −8.84 ± 0.04
4483 EN300-122340_4_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCNC(=O)C5(CCSCC5)O −8.8 ± 0.4
4484 MAT-POS-8a69d52e-1_4 molecule C[C@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 −8.8 ± 0.1
4485 EN300-7439985_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC6(CC5C6)CO −8.8 ± 0.2
4486 VLA-UCB-05e51b3f-12_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4O[C@H]5CC(=O)N5)Cl)CCC6CCCCC6 −8.8 ± 0.5
4487 LON-WEI-5e7d1b3e-58_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)Nc3nc4ccc(cc4s3)OC −8.8 ± 0.5
4488 EN300-260816_2_2_1 molecule CN1CC[C@H](C1=O)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.8 ± 0.3
4489 EN300-33398_3_1_1 molecule CC(C)N1C[C@@H](CC1=O)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.8 ± 0.4
4490 EN300-1707879_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5CNC(=O)C[C@]56CCOC6 −8.8 ± 0.3
4491 ADA-UCB-dc2b944c-3_1 molecule c1ccc2c(c1)cncc2NC(=O)N(CCC3CCCCC3)c4cc(ccc4O)Cl −8.8 ± 0.5
4492 ED_-GRI-5b13fbe2-58_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCn5cc(nn5)[C@H]6CCC[NH2+]6 −8.8 ± 0.3
4493 EDG-MED-ba1ac7b9-1_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H]5C(=O)N −8.8 ± 0.2
4494 EN300-103284_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NC5(CCC5)CC(=O)N −8.8 ± 0.3
4495 DAR-DIA-6a508060-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)C#N −8.83 ± 0.06
4496 EN300-6739235_1_1_1 molecule C[NH+](C)C1CC(C1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.8 ± 0.3
4497 EN300-249421_3_1_1 molecule C[C@@H]([C@@H]1CCC(=O)N1)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.8 ± 0.4
4498 MAK-UNK-8be7dca9-7_1 molecule c1cc2cncc(c2cc1C(=O)[O-])NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −8.83 ± 0.08
4499 EN300-07879_2_1_1 molecule CSCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −8.8 ± 0.2
4500 EN300-73772_4_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@H]5[NH2+]NC(=O)N5 −8.8 ± 0.5
Last updated 2021-02-17T18:02:40.003401+00:00
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