Microstates

Showing 1301 through 1400 of 5077
Rank Microstate SMILES ΔG / kcal M-1
1301 MAT-POS-e9e99895-1_2 molecule C[C@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)[NH3+] −7.6 ± 0.4
1302 MAK-UNK-b7886382-1_1 molecule C[C@@H](C[NH2+]CCCO)N(Cc1ccsc1)C(=O)Cc2cncc3c2cccc3 −7.6 ± 0.3
1303 RAL-THA-8416115c-1_4 molecule c1ccc(cc1)CN2CC[C@H](c3c2ccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −7.56 ± 0.10
1304 BEN-DND-c852c98b-6_2 molecule c1cc2cncc(c2cc1OC(F)F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −7.6 ± 0.3
1305 DAR-DIA-6a508060-10_1 molecule C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.6 ± 0.4
1306 EDG-MED-ba1ac7b9-23_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5C[C@@H]6C[C@H]5C[N@]6CC(F)F −7.55 ± 0.08
1307 DAR-DIA-0f2f46c9-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CC[N@@](c4c3cc(cc4)Cl)S(=O)(=O)N −7.6 ± 0.2
1308 MIC-UNK-cdc2493e-10_3 molecule CC(=O)N[C@@H]1CC[C@H](C1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.6 ± 0.3
1309 BEN-DND-34fc7f90-8_1 molecule C[N@@H+]1Cc2cc(c(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl)Cl −7.6 ± 0.1
1310 VLA-UNK-5b0345c3-3_2 molecule c1ccc(cc1)COS(=O)(=O)[N@]2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −7.5 ± 0.5
1311 MIC-UNK-6ab519a7-1_1 molecule CC(=O)N1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.5 ± 0.4
1312 MIC-UNK-0a05c952-4_1 molecule c1ccc2c(c1)cncc2N3[C@@H](CC[C@@H](C3=O)c4ccc(c(c4)Cl)Cl)[C@@H]5CO5 −7.5 ± 0.2
1313 ED_-GRI-5b13fbe2-12_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC[N@H+](CCO)CCOCCO −7.5 ± 0.2
1314 MAT-POS-4223bc15-36_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)C(=O)c5cnco5 −7.55 ± 0.10
1315 ALP-POS-3b848b35-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](CCC3CCCCC3)c4cccc(c4)Cl −7.5 ± 0.3
1316 EDJ-MED-37aac4bd-4_2 molecule CO[C@]1(CCOc2c1cc(cc2F)F)C(=O)Nc3cncc4c3cccc4 −7.55 ± 0.09
1317 MAK-UNK-8be7dca9-10_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[C@@H](Oc4c3cc(cc4)Cl)C(=O)[O-] −7.5 ± 0.3
1318 MAT-POS-fce787c2-10_2 molecule CN(C)CC[NH2+][C@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3 −7.5 ± 0.3
1319 KAD-UNI-80f122c8-2_2 molecule CC(=O)N1C[C@H]2C[C@@H]1CN2C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −7.54 ± 0.10
1320 EDJ-MED-28ec730d-5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCc5c[nH]nc5 −7.5 ± 0.4
1321 RAL-THA-8416115c-9_3 molecule CN(C)C(=O)CN1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.54 ± 0.10
1322 DAR-DIA-9e4459de-15_3 molecule c1cc2c(c(c1)NC(=O)CCC(=O)Nc3ccc4c(c3)cncc4NC(=O)[C@@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@@H]7CCC(=O)NC7=O)O −7.5 ± 0.2
1323 ED_-GRI-5b13fbe2-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@@H](c5n[n-]nn5)[NH3+] −7.5 ± 0.2
1324 EDJ-MED-1981ceba-3_4 molecule COC1CN(C1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −7.5 ± 0.2
1325 MAT-POS-fb82b63d-2_1 molecule C[C@@]1(c2cc(ccc2CC[NH2+]1)Cl)C(=O)Nc3cncc4c3cccc4 −7.5 ± 0.2
1326 PET-UNK-acd70dee-5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC5=NCCO5 −7.53 ± 0.09
1327 EDJ-MED-ee07cf00-18_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)CN4CCN(C4=O)C5CC5 −7.53 ± 0.09
1328 ALP-UNI-3496895b-2_5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]6[C@@H]5CCC[N@H+]6CCO −7.5 ± 0.3
1329 EDJ-MED-fa7708b3-2_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@H+](Cc4c3cc(cc4)Cl)Cc5[nH]ncn5 −7.5 ± 0.2
1330 MIC-UNK-b9827f26-4_1 molecule COc1ccc(cc1N2CCN(CC2=O)C(=O)c3cncc4c3cccc4)Cl −7.5 ± 0.1
1331 JAG-UCB-f37eaa14-8_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](c5c4cc(cc5)Cl)CCn6ccnc6 −7.5 ± 0.2
1332 MAT-POS-4223bc15-28_4 molecule COCC[N@H+]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −7.53 ± 0.09
1333 ALP-UNI-ba800595-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(cc4Cl)Cl −7.5 ± 0.1
1334 EDJ-MED-4f704dc9-1_1 molecule CO[C@@]1(CCNc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −7.5 ± 0.2
1335 KAD-UNI-cb0f2bbc-10_2 molecule CC(C)(C)OC(=O)N[C@H](CCO)C[NH2+]C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.5 ± 0.1
1336 EDG-MED-90036822-39_2 molecule C[C@H](CO)NCC(C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(F)F −7.5 ± 0.3
1337 ED_-GRI-5b13fbe2-30_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC[NH2+]CCO −7.5 ± 0.4
1338 RAL-THA-8416115c-10_3 molecule CNC(=O)CN1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.5 ± 0.2
1339 ALF-EVA-b701bd13-5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCCNc4c3cc(c(c4)Cl)Cl −7.5 ± 0.4
1340 MAT-POS-24589f88-14_4 molecule C[N@H+]1CCN(C(=O)[C@H]1c2cccc(c2)Cl)c3cncc4c3cccc4 −7.52 ± 0.09
1341 KAD-UNI-8a629cb0-38_2 molecule C[N@]1[C@@H](CCS1(=O)=O)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.5 ± 0.4
1342 MAT-POS-1f3f1a6f-3_2 molecule CC(=O)N[C@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3 −7.52 ± 0.10
1343 MIC-UNK-bcd487e9-6_1 molecule c1ccc2c(c1)cncc2NC(=O)N(C[C@@H]3CCCS3(=O)=O)c4cccc(c4)Cl −7.5 ± 0.4
1344 MAK-UNK-c749d764-26_8 molecule c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCCC[C@H]([C@H]3O)Cl −7.5 ± 0.4
1345 MIC-UNK-0a05c952-4_2 molecule c1ccc2c(c1)cncc2N3[C@H](CC[C@@H](C3=O)c4ccc(c(c4)Cl)Cl)[C@@H]5CO5 −7.5 ± 0.2
1346 DAR-DIA-56cf811e-5_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C(F)(F)F −7.5 ± 0.2
1347 ED_-GRI-5b13fbe2-23_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC[N@H+]5CCn6c(c(cn6)C[NH3+])C5 −7.5 ± 0.3
1348 JOH-UNI-a38a7bdd-5_4 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@H]4F −7.5 ± 0.5
1349 ALP-POS-869ac754-2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3ccc(c4Cl)Cl −7.51 ± 0.10
1350 MAK-UNK-c749d764-15_15 molecule C[C@@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@H]3O)C(F)F)OCC4CCCCC4 −7.5 ± 0.3
1351 MAT-POS-e9e99895-12_1 molecule C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)CC[NH+](C)C −7.5 ± 0.6
1352 MIC-UNK-5a93dd5f-11_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH+]4CCC(CC4)[NH+]5CCCCC5 −7.5 ± 0.3
1353 EDG-MED-4c68219f-14_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)O[C@H]5C[C@H]([NH2+]C5)CO −7.5 ± 0.4
1354 EDJ-MED-15e90dfc-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5ccn[nH]5 −7.5 ± 0.2
1355 MAK-UNK-c749d764-24_8 molecule CCN(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@H]3O)C(F)F −7.5 ± 0.3
1356 FRA-DIA-b66f7109-2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3COc4c3cc(cc4Cl)O[C@H]5CC(=O)N5 −7.5 ± 0.4
1357 MAT-POS-4223bc15-11_1 molecule C[C@@H]1CC[N@@](C1)S(=O)(=O)[N@@]2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −7.51 ± 0.09
1358 MAK-UNK-8be7dca9-10_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[C@@H](Oc4c3cc(cc4)Cl)C(=O)[O-] −7.5 ± 0.4
1359 EDJ-MED-f893e2a1-2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CNC[C@]5(CCOC5)C#N −7.5 ± 0.1
1360 FRA-DIA-b66f7109-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CNc4c3cc(cc4Cl)O[C@@H]5CC(=O)N5 −7.5 ± 0.3
1361 ALP-UNI-44c99a80-2_1 molecule c1ccc2c(c1)cncc2N(Cc3cnc[nH]3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl −7.5 ± 0.3
1362 BEN-DND-c852c98b-6_1 molecule c1cc2cncc(c2cc1OC(F)F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −7.5 ± 0.3
1363 ROB-UNI-7b37d95b-1_1 molecule C[C@H]1CNc2cc(c(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)F)F −7.50 ± 0.06
1364 MAK-UNK-c749d764-10_4 molecule CSN(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@@H]3O)C(F)F −7.50 ± 0.08
1365 ALP-POS-9c80c481-1_1 molecule CNC(=O)COC[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.50 ± 0.09
1366 ALP-POS-347519b5-3_58 molecule CS(=O)(=O)[N@]1C[C@@H]2[C@@H]3CC[C@H]([C@H]2[C@H](C1)C(=O)Nc4cncc5c4cccc5)O3 −7.5 ± 0.3
1367 PET-UNK-7a31b064-1_1 molecule CN1C[C@H](C(=O)N(C1=O)c2cncc3c2cccc3)c4cccc(c4)Cl −7.5 ± 0.1
1368 ED_-GRI-5b13fbe2-6_1 molecule C[NH+](C)CC(=O)NC[C@H](CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −7.5 ± 0.2
1369 DAR-DIA-0587064e-1_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)OCCC(F)(F)F −7.5 ± 0.2
1370 MAT-POS-61f37a1a-11_1 molecule COC(=O)CCc1c(con1)C[NH2+]C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.49 ± 0.09
1371 MAK-UNK-ffc90da7-4_8 molecule C[C@H](C[NH2+]C[C@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.5 ± 0.2
1372 JOH-UNI-a38a7bdd-6_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@@H]4C(F)(F)F −7.5 ± 0.3
1373 ROB-UNI-611831f5-2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(cn4)Cl −7.5 ± 0.2
1374 EDG-MED-90036822-61_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C[NH+]5CCC5 −7.5 ± 0.3
1375 DAR-DIA-6a508060-11_4 molecule c1ccc2c(c1)cncc2NC(=O)C3CC(C3)[C@H]4C[C@H]4Cl −7.5 ± 0.2
1376 MAT-POS-2492181e-11_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCC[NH+]3CCOCC3 −7.5 ± 0.2
1377 ALP-POS-347519b5-1_35 molecule CS(=O)(=O)[N@@]1C[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2[C@H](C1)C(=O)Nc4cncc5c4cccc5 −7.5 ± 0.2
1378 ALP-UNI-8e43a71e-15_13 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 −7.5 ± 0.2
1379 MIC-UNK-5a93dd5f-2_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCCC[C@@H]5C4 −7.5 ± 0.1
1380 EDJ-MED-f893e2a1-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC[C@]5(CCOC5)C#N −7.5 ± 0.3
1381 PET-UNK-a692de38-1_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)NC#N −7.5 ± 0.3
1382 DAR-DIA-0d514e7d-31_4 molecule C[C@H]1CCO[C@H]2C=CC(=C[C@@H]2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl −7.5 ± 0.2
1383 WIL-UCB-7ba4ac3a-2_1 molecule CN(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −7.5 ± 0.2
1384 RAL-THA-05e671eb-24_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cccc4C#N −7.5 ± 0.3
1385 MAT-POS-54c4bf04-3_1 molecule c1ccc2c(c1)cncc2C(=O)N3CCN(CC3)c4cccc(c4)Cl −7.48 ± 0.09
1386 MAT-POS-f39f51fd-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CC(=O)Nc4c3cc(cc4Cl)Cl −7.48 ± 0.09
1387 ALP-UNI-8e43a71e-2_6 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]6[C@H]5CCC[N@@H+]6CCO −7.48 ± 0.09
1388 ALP-POS-fe871b40-3_1 molecule CO[C@@]1(CCOc2c1cc(cc2C#N)Cl)C(=O)Nc3cncc4c3cccc4 −7.5 ± 0.2
1389 PET-UNK-5ecb6237-1_1 molecule c1ccc2c(c1)cncc2N(C#N)C(=O)Cc3cccc(c3)Cl −7.5 ± 0.6
1390 JOH-UNI-ea72002d-3_3 molecule c1ccc2c(c1)cncc2[C@@H](C(=O)[C@H]3CCOc4c3cc(cc4)Cl)N5C(=O)C=CC5=O −7.5 ± 0.5
1391 ALP-POS-ce760d3f-7_2 molecule c1cc2cncc(c2cc1F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −7.5 ± 0.3
1392 ALP-UNI-3496895b-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 −7.5 ± 0.4
1393 DAR-DIA-0587064e-21_2 molecule c1ccc(cc1)CCOc2cc(cc3c2NCC[C@H]3C(=O)Nc4cncc5c4cccc5)Cl −7.5 ± 0.2
1394 JOH-UNI-a38a7bdd-6_4 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@H]4C(F)(F)F −7.5 ± 0.3
1395 MIC-UNK-5a93dd5f-3_8 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@@H]5C4 −7.5 ± 0.3
1396 ED_-GRI-5b13fbe2-25_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC[NH2+]CCOCCO −7.5 ± 0.3
1397 MIC-UNK-5a93dd5f-3_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@H+]4CC[C@@H]5CCCC[C@@H]5C4 −7.5 ± 0.2
1398 KAD-UNI-cb0f2bbc-7_1 molecule C[C@@]1(CCS(=O)(=O)C1)n2cc(cn2)C[NH2+]C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −7.5 ± 0.1
1399 DAR-DIA-0587064e-10_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OCCC(F)(F)F)Cl −7.46 ± 0.09
1400 VLA-UCB-34f3ed0c-21_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CC[C@@H]5CC(=O)NC5 −7.5 ± 0.3
Last updated 2021-06-04T18:13:56.580002+00:00
Generated by fah-xchem version 0.1.0+79.gd44a60c.dirty