Microstates

Showing 4401 through 4500 of 5077
Rank Microstate SMILES ΔG / kcal M-1
4401 ALP-POS-347519b5-2_44 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 −4.3 ± 0.4
4402 ALP-UNI-8e43a71e-5_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 −4.3 ± 0.6
4403 ALF-EVA-650655fc-4_8 molecule C[N@H+]1CC[C@H](C1)CCN(c2cc(cc(c2)Cl)O[C@H]3CC(=O)N3)C(=O)Nc4cncc5c4cccc5 −4.3 ± 0.3
4404 CHO-MSK-5891c1ff-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)N5CCC[C@@H](C5)C(=O)N −4.3 ± 0.6
4405 EDJ-MED-fa7708b3-2_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@H+](Cc4c3cc(cc4)Cl)Cc5[nH]ncn5 −4.3 ± 0.3
4406 ALF-EVA-07677224-8_4 molecule Cn1cc(nc1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −4.2 ± 0.2
4407 PET-UNK-1b92fa34-7_1 molecule CO[C@]1(CS(=O)(=O)Cc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cccc4 −4.2 ± 0.3
4408 EDJ-MED-d203f206-23_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@@H]5CCCNC5=O −4.2 ± 0.4
4409 ALP-POS-347519b5-2_20 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 −4.2 ± 0.3
4410 UNK-UNK-2ede4078-96_1 molecule Cc1cccc(c1C)N2CCN(CC2)C(=O)c3c[nH]c(=O)c4c3cccc4 −4.2 ± 0.4
4411 PET-UNK-9bf1291a-4_2 molecule CO[C@]1(C[N@](Cc2c1cc(cc2)Cl)CC#N)C(=O)Nc3cncc4c3cc(cc4)F −4.2 ± 0.3
4412 RAL-THA-05e671eb-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)F −4.2 ± 0.5
4413 EDG-MED-90036822-80_1 molecule C[C@@H](C#N)C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −4.2 ± 0.5
4414 EDG-MED-10fcb19e-2_2 molecule CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3ccc(c4)NS(=O)(=O)C −4.2 ± 0.4
4415 ALF-EVA-82cf4849-4_1 molecule CO[C@@]1(CCCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)Cl −4.2 ± 0.2
4416 LEE-CAM-7ab9b158-1_2 molecule C[NH+](C)[C@H]1COC[C@@H]1OC[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −4.2 ± 0.4
4417 MIC-UNK-ea4eb352-2_1 molecule CO[C@@]1(C[N@@](Cc2c1cc(cc2)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cccc4 −4.2 ± 0.3
4418 ED_-GRI-5b13fbe2-55_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@]5(C[NH2+]C[C@H]5CO)F −4.2 ± 0.4
4419 ALP-POS-5bb456a5-7_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[NH+](CC5)[C@@H]6CCOC6 −4.21 ± 0.09
4420 RAL-THA-05e671eb-25_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cn4)Cl −4.2 ± 0.6
4421 EDG-MED-90036822-80_2 molecule C[C@H](C#N)C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −4.2 ± 0.5
4422 PET-UNK-10339a1d-1_1 molecule CN([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 −4.2 ± 0.3
4423 JOH-UNI-6e27fddc-3_1 molecule CO[C@]1(CCOc2c1cc(cc2)Cl)/C(=[NH+]\CC(F)F)/Nc3cncc4c3cccc4 −4.2 ± 0.3
4424 EDG-MED-ba1ac7b9-15_8 molecule C[C@H]1C[N@H+](CCN1C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C −4.21 ± 0.10
4425 EDG-MED-ba1ac7b9-26_3 molecule C[C@@H]1C[N@@H+]([C@H](CN1C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C)CCO −4.2 ± 0.3
4426 BEN-DND-d1eb1f41-9_1 molecule c1ccc2c(c1)cncc2N3CC[N@@H+]4CCc5ccc(cc5[C@@H]4C3=O)Cl −4.2 ± 0.2
4427 ALP-UNI-76695c4f-7_1 molecule CCN1CC[NH+](CC1)C2CN(C2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −4.2 ± 0.3
4428 MAT-POS-4223bc15-10_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)C5CC(C5)C#N −4.2 ± 0.3
4429 RAL-THA-8416115c-8_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)CC(=O)N −4.2 ± 0.3
4430 ED_-GRI-5b13fbe2-53_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5c[nH]nc5 −4.2 ± 0.5
4431 MIC-UNK-ea4eb352-7_2 molecule CO[C@]1(CCNc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −4.2 ± 0.3
4432 EDJ-MED-40433386-5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H](C5CCC5)O −4.2 ± 0.3
4433 RAL-THA-8416115c-5_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5[nH]ccn5 −4.19 ± 0.08
4434 ALP-POS-347519b5-1_18 molecule CS(=O)(=O)[N@]1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2[C@@H](C1)C(=O)Nc4cncc5c4cccc5 −4.2 ± 0.4
4435 DAR-DIA-0587064e-22_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OCc5ccccc5Cl)Cl −4.2 ± 0.2
4436 MAT-POS-c7771779-2_2 molecule CO[C@]1(CC(=O)Nc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −4.2 ± 0.4
4437 DAR-DIA-9e4459de-13_13 molecule c1cc2c(c(c1)NCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@H]7CCC(=O)NC7=O)O −4.2 ± 0.2
4438 CHO-MSK-a31cca77-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)Nc5ncon5 −4.2 ± 0.6
4439 UNK-UNK-2ede4078-104_2 molecule CC(=O)NC[C@H](c1ccccc1)OC(=O)c2cncc3c2cccc3 −4.2 ± 0.5
4440 RAL-THA-05e671eb-25_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cn4)Cl −4.2 ± 0.7
4441 ALP-UNI-dbbfd3db-11_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)Cn5cc(c(=O)[nH]c5=O)C#N −4.2 ± 0.3
4442 RYA-UNI-14580791-1_1 molecule c1ccc2c(c1)cncc2NC(=O)N(c3ccc(cc3)Cl)c4ccc(cc4)Cl −4.2 ± 0.3
4443 MAT-POS-45b13633-4_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)[O-] −4.2 ± 0.2
4444 ALP-UNI-8e43a71e-2_14 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]6[C@H]5CCC[N@H+]6CCO −4.17 ± 0.09
4445 ALF-EVA-82cf4849-8_1 molecule CO[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)N −4.2 ± 0.5
4446 MAT-POS-4223bc15-22_1 molecule COC(=O)C[N@@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −4.17 ± 0.09
4447 JIN-POS-6dc588a4-19_1 molecule c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl −4.2 ± 0.4
4448 ED_-GRI-5b13fbe2-46_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCN5CC[C@@H](CC5=O)C(=O)[O-] −4.2 ± 0.4
4449 ALP-POS-fe871b40-13_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CC(=O)Nc4c3cc(cc4C#N)Cl −4.2 ± 0.1
4450 EDJ-MED-1981ceba-2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)N5CCC5 −4.2 ± 0.3
4451 ALP-UNI-3496895b-5_1 molecule C[C@@H]1C[N@@](CC[C@@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −4.2 ± 0.3
4452 EDG-MED-ba1ac7b9-20_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCOC[C@H]5CC(F)F −4.15 ± 0.07
4453 ALP-POS-347519b5-1_63 molecule CS(=O)(=O)[N@@]1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2[C@H](C1)C(=O)Nc4cncc5c4cccc5 −4.2 ± 0.3
4454 ALP-POS-347519b5-2_22 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 −4.2 ± 0.3
4455 ALP-POS-67d5babe-3_1 molecule CS(=O)(=O)C[C@@H]1CCCN(C1)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −4.1 ± 0.4
4456 ALP-POS-67d5babe-1_11 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC[N@H+]5CC[C@@H]6CS(=O)(=O)C[C@H]6C5 −4.1 ± 0.5
4457 ED_-GRI-5b13fbe2-2_1 molecule C[C@@H](CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)[NH2+]Cc5cc(no5)C(=O)[O-] −4.1 ± 0.5
4458 PET-UNK-bcc8fd08-6_1 molecule [2H]C([2H])([2H])O[C@]1(C[N@@](Cc2c1cc(cc2)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3ccc(c4)F −4.1 ± 0.2
4459 EDG-MED-ba1ac7b9-1_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H]5C(=O)N −4.1 ± 0.3
4460 EDJ-MED-40433386-7_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@]5(CCSC5)O −4.1 ± 0.3
4461 MAT-POS-dd3ad2b5-5_1 molecule CNC(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −4.14 ± 0.09
4462 ALP-POS-5bb456a5-3_2 molecule Cn1c(nnn1)C2=CCN(CC2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −4.13 ± 0.10
4463 MAT-POS-4223bc15-16_15 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)[N@]5CCC[C@H]5CO −4.1 ± 0.3
4464 DAR-DIA-4987d2cd-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)c5c(c(=O)c5=O)[O-] −4.1 ± 0.2
4465 NAU-LAT-4ce8bf23-3_2 molecule CC(=O)N[C@H](c1cncc2c1cccc2)C(=O)Nc3cccc(c3)Cl −4.1 ± 0.1
4466 LON-WEI-5e7d1b3e-12_1 molecule CCOC(=O)c1ccc(cc1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C −4.1 ± 0.2
4467 EDG-MED-90036822-71_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(CN5CCNC5=O)(F)F −4.1 ± 0.5
4468 EDG-MED-90036822-83_3 molecule C[N@@H+]1CC[C@H](C1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −4.1 ± 0.5
4469 ALP-POS-347519b5-2_19 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 −4.1 ± 0.3
4470 EDG-MED-90036822-75_2 molecule C[N@H+]1C[C@@H](C[C@H]1C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)F −4.1 ± 0.5
4471 ALP-POS-67d5babe-3_2 molecule CS(=O)(=O)C[C@H]1CCCN(C1)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −4.1 ± 0.5
4472 CHO-MSK-a31cca77-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)Nc5nnco5 −4.10 ± 0.09
4473 MAT-POS-24589f88-14_1 molecule C[N@@H+]1CCN(C(=O)[C@@H]1c2cccc(c2)Cl)c3cncc4c3cccc4 −4.10 ± 0.10
4474 LEE-CAM-7ab9b158-2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)COCc5[nH]c(=O)c6c(n5)CCOC6 −4.1 ± 0.3
4475 ALP-POS-67d5babe-1_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC[N@H+]5CC[C@@H]6CS(=O)(=O)C[C@@H]6C5 −4.1 ± 0.3
4476 EDG-MED-ba1ac7b9-32_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[NH+](CC5)C6CCOCC6 −4.1 ± 0.2
4477 KAD-UNI-cb0f2bbc-24_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5cn(nn5)C[C@H]6CCOC6 −4.1 ± 0.3
4478 MIC-UNK-50cce87d-6_1 molecule c1cc(cc(c1)Cl)[C@@H]2CCN(C2=O)c3cncc4c3c(ccc4)Cl −4.1 ± 0.2
4479 MAT-POS-61f37a1a-3_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)C[NH2+]CCN5C(=O)c6ccccc6C5=O −4.08 ± 0.10
4480 DAR-DIA-ecdbc7dd-5_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)C[NH+]5CCOCC5 −4.1 ± 0.1
4481 ALF-EVA-82cf4849-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCNc4c3cc(c(c4)C5CC5)Cl −4.1 ± 0.2
4482 RAL-THA-05e671eb-13_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3ccc(c4)F −4.1 ± 0.6
4483 EDG-MED-ba1ac7b9-22_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5Cc6c(nc[nH]6)C[C@@H]5C(=O)N −4.07 ± 0.09
4484 RAL-THA-05e671eb-14_2 molecule COc1ccc2c(c1)OCC[C@H]2C(=O)Nc3cncc4c3cccc4 −4.1 ± 0.4
4485 MAT-POS-932d1078-1_5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H]5COCC[N@]5CC(F)(F)F −4.07 ± 0.07
4486 ALP-POS-82da25a3-2_2 molecule c1cc2cncc(c2cc1CO)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −4.1 ± 0.2
4487 DAR-DIA-4987d2cd-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)c5c(c(=O)c5=O)N −4.1 ± 0.3
4488 MAT-POS-4223bc15-9_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)[C@@H]5CCC[C@@H]5O −4.1 ± 0.4
4489 ALP-POS-e4f7337d-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)[NH2+]C[C@@H]5CC[C@@H](O5)C(=O)N6CCCC6 −4.0 ± 0.2
4490 EDG-MED-ba1ac7b9-6_2 molecule CC(C)N(CC#N)C(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −4.0 ± 0.5
4491 MAK-UNK-c749d764-21_5 molecule CCCCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C(F)F −4.0 ± 0.1
4492 PET-UNK-ac320b15-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3ccc(cc3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 −4.0 ± 0.4
4493 ALP-POS-347519b5-3_6 molecule CS(=O)(=O)[N@]1C[C@@H]2[C@H]3CC[C@@H]([C@@H]2[C@@H](C1)C(=O)Nc4cncc5c4cccc5)O3 −4.0 ± 0.3
4494 EDJ-MED-670ad2ee-8_1 molecule CN(C)S(=O)(=O)[N@@]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cc(cc4)F)Cl −4.0 ± 0.5
4495 MIC-UNK-37660950-3_4 molecule CS(=O)(=O)[N@]1CCC[C@H](C1)CNc2ccc(cc2CC(=O)Nc3cncc4c3cccc4)Cl −4.0 ± 0.4
4496 MIC-UNK-54748b58-3_2 molecule CNC(=O)C[N@]1C[C@@H](c2cc(c(cc2S1(=O)=O)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −4.0 ± 0.4
4497 ALP-UNI-8e43a71e-15_19 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
4498 ALP-POS-e6e0c683-4_2 molecule CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@H]3CS(=O)(=O)Cc4c3cc(cc4)Cl −4.0 ± 0.4
4499 EDG-MED-90036822-12_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)/C=C/C[N@H+]5CC[C@@H]5C(=O)N −4.0 ± 0.1
4500 EDJ-MED-c82a5324-1_3 molecule CNC(=O)[C@@H](CO)[N@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −4.0 ± 0.3
Last updated 2021-06-04T18:13:56.580002+00:00
Generated by fah-xchem version 0.1.0+79.gd44a60c.dirty