Microstates

Showing 6301 through 6400 of 7698
Rank Microstate SMILES ΔG / kcal M-1
6301 EN300-6479892_1_1_1 molecule CN1C(=O)COC12CCN(CC2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −7.5 ± 0.3
6302 LON-WEI-5e7d1b3e-39_1 molecule C[C@@H](CCc1ccco1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C −7.4 ± 0.3
6303 VLA-UCB-34f3ed0c-19_1 molecule c1ccc2c(c1)cncc2N(C(=O)c3ccco3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl −7.4 ± 0.2
6304 EDJ-MED-92e193ae-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCNc4c3cc(cc4)Cl −7.4 ± 0.2
6305 EN300-199359_2_1_1 molecule CC(C)[C@@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −7.4 ± 0.2
6306 EN300-360157_4_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCNC(=O)C[C@@]5(CCOC5)O −7.4 ± 0.4
6307 EN300-207451_1_1_1 molecule CN(C)S(=O)(=O)[C@@H]1CCCN(C1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.4 ± 0.3
6308 EN300-10336_1_2_1 molecule c1ccc(cc1)C[C@H](C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)NC(=O)N −7.4 ± 0.3
6309 EN300-6735421_4_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCC5(C[NH+](C5)C6CC6)CO −7.4 ± 0.5
6310 NAU-LAT-2fed8305-1_1 molecule CC(C)(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −7.4 ± 0.3
6311 EN300-264744_1_1_1 molecule CC(C)([C@@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)F)O −7.4 ± 0.2
6312 EN300-1702677_1_1_1 molecule CN1CC2(CN(C2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6)C(C1=O)(F)F −7.4 ± 0.3
6313 MIC-UNK-5a93dd5f-9_6 molecule CN(C)[C@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.4 ± 0.4
6314 MAK-UNK-ffc90da7-2_5 molecule c1ccc2c(c1)cncc2NC(=O)C[C@@H]3CCC[C@@H]([C@H]3O)Cl −7.4 ± 0.4
6315 MAT-POS-3b92565d-8_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)Cc3cc(cc(c3)Cl)OC −7.4 ± 0.3
6316 MIC-UNK-cdc2493e-14_4 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)[C@H]4CC[C@H](C4)[NH+]5CCCCC5 −7.4 ± 0.5
6317 MAT-POS-e9e99895-10_1 molecule C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)C[NH3+] −7.4 ± 0.4
6318 ALP-UNI-0676e700-24_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H]5[C@H](CC(=O)N5)C(F)(F)F −7.4 ± 0.3
6319 EDJ-MED-d203f206-9_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@](C5)(CO)O −7.4 ± 0.5
6320 EN300-172640_2_3_1 molecule C[C@@H]1[C@H](NC(=O)O1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.4 ± 0.2
6321 DAR-DIA-0d514e7d-23_1 molecule C[C@H]1COc2c(cc(cc2N3CCCC3)Cl)[C@@H]1C(=O)Nc4cncc5c4cccc5 −7.4 ± 0.2
6322 JOH-UNI-ee5ed7c8-11_1 molecule c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)CC(F)(F)F −7.4 ± 0.4
6323 EN300-7437779_2_1_1 molecule Cn1c(=O)c(c[nH]1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.4 ± 0.3
6324 EDJ-MED-d203f206-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5C[C@H]6CS(=O)(=O)C[C@]6(C5)C#N −7.4 ± 0.4
6325 EDG-MED-90036822-7_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CC(=O)N(C5)CCC[NH3+] −7.4 ± 0.4
6326 ALF-EVA-5b152d2f-5_1 molecule c1cc2c(cc1C3CCC3)cncc2NC(=O)[C@@H]4CCOc5c4cc(cc5)Cl −7.42 ± 0.08
6327 MAK-UNK-ffc90da7-2_2 molecule c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCC[C@@H]([C@@H]3O)Cl −7.4 ± 0.3
6328 EN300-111159_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5c(cc(=O)[nH]n5)[O-] −7.4 ± 0.3
6329 MAK-UNK-ffc90da7-9_2 molecule C[C@H]1[C@@H](CCO1)SC[C@@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl −7.4 ± 0.3
6330 EN300-35592_2_1_1 molecule Cn1cc(cc1C(=O)N)C(=O)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.4 ± 0.3
6331 JOH-UNI-a38a7bdd-5_2 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@@H]4F −7.4 ± 0.3
6332 MAK-UNK-c749d764-5_8 molecule c1ccc2c(c1)cncc2N(CO)C(=O)C[C@H]3CCC[C@H]([C@H]3O)C(F)F −7.4 ± 0.3
6333 EN300-7352812_1_1_1 molecule C[n+]1cc(c[nH]1)OC2(CC2)C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −7.4 ± 0.3
6334 EN300-6335413_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5C[C@H]5C(=O)NCCO −7.4 ± 0.3
6335 BEN-BAS-5c03e89e-2_3 molecule CC(C)([C@@H]1C=Nc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl)O −7.4 ± 0.2
6336 EDG-MED-ba1ac7b9-28_2 molecule C[N@H+](CCO)C1CCN(CC1)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.4 ± 0.6
6337 EN300-159633_2_2_1 molecule C[C@](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(C(F)(F)F)O −7.4 ± 0.2
6338 EN300-190283_2_1_1 molecule Cn1cncc1[C@@H](C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −7.4 ± 0.4
6339 VLA-UNK-56836b69-5_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CC(=O)Nc5c4cc(c(c5)Cl)Cl)NC3=O −7.4 ± 0.3
6340 PET-UNK-372a2f82-1_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)Cc4ccn[nH]4 −7.41 ± 0.10
6341 EN300-761719_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NC[C@H](CO)O −7.4 ± 0.4
6342 ALP-UNI-76695c4f-3_1 molecule Cn1c(=O)c2c(cn1)CN(CC2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −7.4 ± 0.3
6343 EDJ-MED-ee07cf00-9_2 molecule c1ccc(cc1)c2nnn(n2)CC(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −7.4 ± 0.5
6344 EN300-1722017_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)C5(CC5)n6nccn6 −7.4 ± 0.3
6345 MAK-UNK-c749d764-22_6 molecule C[C@H](C[NH2+]C[C@@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.4 ± 0.4
6346 EN300-180172_1_1_1 molecule C[C@@](Cn1ccccc1=O)(C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −7.4 ± 0.3
6347 EN300-66845_2_2_1 molecule COC(=O)N1CCC[C@H]1C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.4 ± 0.4
6348 LEE-CAM-7ab9b158-3_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)COCC(=O)Nc5[nH]ccn5 −7.4 ± 0.4
6349 JAN-GHE-f375bf5b-1_1 molecule CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)Nc3cncc4c3cccc4 −7.4 ± 0.4
6350 JOH-UNI-f51e3bbc-2_1 molecule COc1c2ccccc2c(cn1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −7.4 ± 0.1
6351 EN300-1067786_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CCNC(=O)C56CC6 −7.4 ± 0.4
6352 DAR-DIA-0d514e7d-32_15 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3[C@H]4C[C@H]4CO[C@H]5[C@@H]3C=C(C=C5)Cl −7.4 ± 0.3
6353 DAR-DIA-0d514e7d-32_13 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3[C@@H]4C[C@H]4CO[C@H]5[C@@H]3C=C(C=C5)Cl −7.4 ± 0.3
6354 EDJ-MED-40433386-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cn[nH]c5S(=O)(=O)N −7.4 ± 0.3
6355 ED_-GRI-5b13fbe2-6_1 molecule C[NH+](C)CC(=O)NC[C@H](CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −7.4 ± 0.5
6356 JOH-UNI-f51e3bbc-1_2 molecule c1ccc2c(c1)c(c[nH]c2=O)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −7.4 ± 0.3
6357 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 −7.4 ± 0.6
6358 ALP-UNI-0676e700-16_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)C5C[C@H]6CC[C@@H](C5)S6(=O)=O −7.4 ± 0.3
6359 RAL-THA-8416115c-3_1 molecule CCN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.4 ± 0.3
6360 RAL-THA-8416115c-4_1 molecule CCCN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.4 ± 0.3
6361 EN300-08063_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)N5CCC(CC5)C(=O)N −7.4 ± 0.3
6362 EN300-252961_2_4_1 molecule COC[C@H]1C[C@H](CN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −7.4 ± 0.3
6363 MAK-UNK-c749d764-5_1 molecule c1ccc2c(c1)cncc2N(CO)C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F −7.4 ± 0.3
6364 ALP-UNI-dbbfd3db-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5CC[C@@H](O5)C(=O)N6CCCC6 −7.4 ± 0.3
6365 RAL-THA-2d450e86-20_1 molecule Cc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 −7.4 ± 0.3
6366 EN300-06654_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)Cn5cncn5 −7.4 ± 0.3
6367 EN300-06654_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)Cn5cncn5 −7.4 ± 0.3
6368 MAT-POS-e9e99895-11_1 molecule C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)COC −7.4 ± 0.4
6369 EN300-08033_2_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N[C@H]5CCS(=O)(=O)C5 −7.4 ± 0.3
6370 KAD-UNI-80f122c8-3_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H]6CS(=O)(=O)C[C@@H]6C5 −7.4 ± 0.3
6371 EDG-MED-90036822-68_1 molecule C[N@@H+](CC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)C5CC5 −7.4 ± 0.3
6372 EN300-132141_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCc6c(nc[nH]c6=O)C5 −7.4 ± 0.3
6373 EN300-98648_4_2_1 molecule CN1CC[C@H](C1=O)OCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.4 ± 0.3
6374 EN300-98648_4_2_1 molecule CN1CC[C@H](C1=O)OCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.4 ± 0.3
6375 EN300-1440321_4_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCNC(=O)C5(CCC5)S(=O)(=O)N −7.4 ± 0.4
6376 DAR-DIA-0d514e7d-32_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3[C@H]4C[C@@H]4CO[C@@H]5[C@@H]3C=C(C=C5)Cl −7.4 ± 0.2
6377 MAT-POS-3b92565d-9_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)Cc3cc(cc(c3)Cl)O[C@@H]4CC(=O)N4 −7.4 ± 0.4
6378 EDG-MED-ba1ac7b9-1_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H]5C(=O)N −7.4 ± 0.4
6379 EN300-83691_2_1_1 molecule Cc1c(n[nH]n1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.4 ± 0.2
6380 MAT-POS-e9e99895-4_1 molecule C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)c4cc(n(n4)C)C#N −7.4 ± 0.4
6381 EDJ-MED-ee07cf00-2_1 molecule Cc1c(c(=O)n2c(n1)cc[nH]2)CC(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −7.4 ± 0.4
6382 EN300-818706_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC[C@@H]6C[C@H]5C(=O)N6 −7.4 ± 0.3
6383 MIC-UNK-5a93dd5f-12_7 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@]4CC[C@H](C4)[NH+]5CCCCC5 −7.4 ± 0.5
6384 EN300-7444533_2_3_1 molecule C[C@@H]1C[C@H](C(=O)O1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.4 ± 0.2
6385 EDG-MED-ba1ac7b9-2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]5CO −7.4 ± 0.4
6386 MIC-UNK-cdc2493e-23_1 molecule c1ccc2c(c1)cncc2NC(=O)N(CCn3cnnc3)c4cccc(c4)Cl −7.4 ± 0.4
6387 EN300-367351_1_1_1 molecule Cn1c(cnn1)C2(CN(C2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6)O −7.4 ± 0.4
6388 MAK-UNK-c749d764-29_5 molecule c1ccc2c(c1)cncc2N(C(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C(F)F)C(=O)ON −7.4 ± 0.4
6389 MAT-POS-2905de8c-2_1 molecule C[NH2+][C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.4 ± 0.3
6390 EN300-248888_4_2_1 molecule C[C@](C=C)(C(=O)NCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −7.3 ± 0.4
6391 MAT-POS-afd4d4fd-1_1 molecule Cc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 −7.3 ± 0.2
6392 JOH-UNI-ea72002d-1_2 molecule c1ccc2c(c1)cncc2N(C(=O)[C@H]3CCOc4c3cc(cc4)Cl)N5C(=O)C=CC5=O −7.3 ± 0.3
6393 ALP-UNI-0676e700-4_1 molecule Cc1nc(on1)COCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.3 ± 0.2
6394 EN300-264744_3_1_1 molecule CC(C)([C@@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)F)O −7.3 ± 0.2
6395 EN300-118760_1_2_1 molecule C[C@](C1CC1)(C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −7.3 ± 0.2
6396 EN300-39033_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CCNC(=O)c5ccncc5 −7.3 ± 0.3
6397 EN300-52009_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)C5(CCC5)O −7.3 ± 0.2
6398 ALF-EVA-ced740bd-1_1 molecule COc1c(ccc2c1c(cnc2)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)Cl −7.34 ± 0.09
6399 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 −7.3 ± 0.5
6400 EN300-129455_2_1_1 molecule CCNC(=O)CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.3 ± 0.2
Last updated 2021-02-17T18:02:40.003401+00:00
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