Microstates

Showing 1201 through 1300 of 5077
Rank Microstate SMILES ΔG / kcal M-1
1201 DAR-DIA-0587064e-27_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(c(c4OCc5ccc(cc5Cl)F)F)Cl −7.7 ± 0.2
1202 KAD-UNI-877d7bed-11_4 molecule CC(C)([C@H]1CCN(C1)C(=O)COc2cc(cc3c2OCC[C@H]3C(=O)Nc4cncc5c4cccc5)Cl)O −7.7 ± 0.2
1203 EDG-MED-ba1ac7b9-4_8 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC(C5)[N@H+]6CC[C@H](C6)O −7.7 ± 0.3
1204 MAR-UCB-f313ec4d-2_1 molecule COc1ccccc1OCCNC(=O)c2cncc3c2cccc3 −7.67 ± 0.10
1205 JIN-POS-6dc588a4-11_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)F −7.67 ± 0.09
1206 DAR-DIA-53551c05-11_1 molecule c1ccc2c(c1)cncc2CN3c4cc(ccc4C(=O)C3=O)c5cc(cc(c5)Cl)O[C@@H]6CC(=O)N6 −7.7 ± 0.3
1207 VLA-UNK-9a7dc93f-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(c(c4F)F)C#N −7.7 ± 0.2
1208 MIC-UNK-91acba05-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCCc4c3cc(cc4)Cl −7.7 ± 0.3
1209 MAT-POS-4223bc15-38_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CN(Cc4c3cc(cc4)Cl)C(=O)c5ncco5 −7.67 ± 0.09
1210 NAU-LAT-2fed8305-3_2 molecule c1ccc2c(c1)cncc2NC(=O)C[N@H+]3CCC=C(C3)Cl −7.7 ± 0.4
1211 MAT-POS-4223bc15-9_10 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)[C@@H]5CCC[C@H]5O −7.7 ± 0.2
1212 MAT-POS-5d65ec79-1_1 molecule CN(C)C(=O)C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.66 ± 0.10
1213 ALP-POS-5bb456a5-9_2 molecule CCNC(=O)C[NH+]1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.7 ± 0.4
1214 EDJ-MED-d203f206-35_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H]6[C@@H](C5)C(=O)NC6=O −7.7 ± 0.4
1215 DAR-DIA-23e5a6a0-7_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C[C@H]5CC6([NH2+]5)CCC6)Cl −7.7 ± 0.3
1216 MAT-POS-1f3f1a6f-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3ccc(c(c3)Cl)Cl)[NH3+] −7.66 ± 0.10
1217 MAT-POS-61f37a1a-14_1 molecule c1cc2cncc(c2cc1F)N3C(=O)[C@@]4(COc5c4cc(cc5)Cl)NC3=O −7.66 ± 0.09
1218 MAT-POS-61f37a1a-13_1 molecule Cc1[nH]c(c[nH+]1)C[N@@H+]2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cc(cc5)F)Cl −7.66 ± 0.09
1219 MAT-POS-932d1078-3_1 molecule CO[C@]1(CCOc2c1cc(cc2F)F)C(=O)Nc3cncc4c3cccc4 −7.66 ± 0.05
1220 MAT-POS-24589f88-13_2 molecule CNS(=O)(=O)c1cc(ccc1F)C[NH2+]C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.66 ± 0.10
1221 MAT-POS-4223bc15-6_2 molecule CCS(=O)(=O)[N@]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −7.66 ± 0.09
1222 MAT-POS-b5746674-108_1 molecule Cc1ccc(cc1)C[N@@H+]2CC[C@@H](C2)CNC(=O)Nc3cn(c(=O)c4c3cccc4)CC(C)C −7.7 ± 0.3
1223 EDG-MED-971238d3-7_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC[NH3+] −7.7 ± 0.3
1224 ERI-UCB-d6de1f3c-7_2 molecule C[C@H]1CN(CC(=O)N1c2cccc(c2)Cl)C(=O)c3cncc4c3cccc4 −7.7 ± 0.3
1225 ALP-POS-fe871b40-4_1 molecule CO[C@@]1(CCNc2c1cc(cc2C#N)Cl)C(=O)Nc3cncc4c3cccc4 −7.7 ± 0.3
1226 EDJ-MED-fcba3f31-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CO[C@H]5CCOC5=O −7.7 ± 0.5
1227 MIC-UNK-c66144cb-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](CCc3cccc(c3)F)c4cccc(c4)Cl −7.7 ± 0.3
1228 VLA-UCB-05e51b3f-14_1 molecule c1ccc2c(c1)cncc2NC(=O)N(CCC3CCCCC3)c4cccc(c4)Cl −7.7 ± 0.3
1229 MAT-POS-fb82b63d-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3c4cc(ccc4CC[N@@H+]3CC5CC5)Cl −7.7 ± 0.3
1230 ERI-UCB-b3e6b0c2-13_2 molecule C[N@]1C[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3ccc(c4)CN5CC[NH2+]CC5 −7.7 ± 0.2
1231 ALP-UNI-3496895b-2_7 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]6[C@H]5CCC[N@H+]6CCO −7.6 ± 0.4
1232 MAT-POS-61f37a1a-5_3 molecule Cn1cc(nn1)C[N@@H+]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cc(cc5)F)Cl −7.64 ± 0.09
1233 EDJ-MED-00143744-2_1 molecule CNS(=O)(=O)CCOC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.6 ± 0.1
1234 MAT-POS-61f37a1a-5_4 molecule Cn1cc(nn1)C[N@H+]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cc(cc5)F)Cl −7.64 ± 0.09
1235 ED_-GRI-5b13fbe2-51_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC5(COC5)COC6C[NH2+]C6 −7.6 ± 0.4
1236 MAT-POS-4223bc15-17_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)C(=O)C5CC5 −7.63 ± 0.09
1237 MAT-POS-fb82b63d-4_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3c4cc(ccc4CC[N@H+]3CC5CC5)Cl −7.6 ± 0.2
1238 MAT-POS-24589f88-12_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5ccc(cc5)S(=O)(=O)N −7.63 ± 0.09
1239 JAG-UCB-f37eaa14-2_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CNc5c4cc(cc5)Cl −7.6 ± 0.2
1240 ALP-UNI-8e43a71e-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@@H]5CCN(C5=O)c6ccn[nH]6 −7.6 ± 0.2
1241 PET-UNK-c9c1e0d8-3_2 molecule c1ccc2c(c1)cncc2N3CCC[C@H](C3=O)c4cccc(c4)Cl −7.63 ± 0.09
1242 RAL-THA-8416115c-11_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5cnc[nH]5 −7.6 ± 0.5
1243 RAL-THA-e002e396-2_1 molecule CCS(=O)(=O)C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.6 ± 0.2
1244 DAR-DIA-9e4459de-11_7 molecule c1cc2c(c(c1)NCOCCOCCOc3ccc4c(c3)cncc4NC(=O)[C@@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@H]7CCC(=O)NC7=O)O −7.6 ± 0.2
1245 MIC-UNK-5a93dd5f-2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCCC[C@H]5C4 −7.6 ± 0.4
1246 PET-UNK-824b5c6a-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC5CC5 −7.6 ± 0.2
1247 EDG-MED-90036822-50_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)Cc5cnc[nH]5 −7.6 ± 0.3
1248 DAR-DIA-0cde14eb-56_2 molecule C[C@H](c1cccc(c1)C2(CC2)Cl)C(=O)Nc3cncc4c3cccc4 −7.6 ± 0.1
1249 ED_-GRI-5b13fbe2-19_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCOCC[NH2+]CCOCCO −7.6 ± 0.1
1250 DAR-DIA-f6ee7aeb-2_2 molecule c1ccc2c(c1)cncc2N3C[C@H]([C@@H](CC3=O)c4cc(cc(c4)Cl)OCCC(F)(F)F)c5ccccc5C#N −7.6 ± 0.2
1251 EDG-MED-ba1ac7b9-17_1 molecule Cn1ccnc1CN(C2CC2)C(=O)C[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −7.62 ± 0.08
1252 MAT-POS-78e1d523-3_1 molecule CO[C@]1(CCOc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −7.6 ± 0.2
1253 BEN-DND-a7517465-1_1 molecule Cc1cccc2c1c(cnc2)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −7.6 ± 0.3
1254 MAK-UNK-ffc90da7-9_4 molecule C[C@H]1[C@H](CCO1)SC[C@@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl −7.6 ± 0.3
1255 MAT-POS-4223bc15-21_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@@H+](Cc4c3cc(cc4)Cl)CC(=O)[O-] −7.62 ± 0.10
1256 EDG-MED-90036822-108_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]([C@@H](CC5CC5)O)F −7.6 ± 0.3
1257 DAR-DIA-23e5a6a0-8_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C[C@H]5CC6([NH2+]5)COC6)Cl −7.6 ± 0.4
1258 ALF-EVA-650655fc-4_4 molecule C[N@H+]1CC[C@H](C1)CCN(c2cc(cc(c2)Cl)O[C@@H]3CC(=O)N3)C(=O)Nc4cncc5c4cccc5 −7.6 ± 0.1
1259 RAL-THA-6e4c80cf-1_1 molecule COC(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −7.61 ± 0.08
1260 MIC-UNK-9582b2c5-2_4 molecule CC(=O)N1CC[C@H]2[C@H](C1)C[C@@H](C(=O)N2c3cccc(c3)Cl)c4cncc5c4cccc5 −7.6 ± 0.4
1261 EDJ-MED-4f704dc9-1_2 molecule CO[C@]1(CCNc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −7.6 ± 0.1
1262 DAR-DIA-ecdbc7dd-19_1 molecule CC(=O)N1CC[NH+](CC1)C[C@@]2(CCNc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.6 ± 0.1
1263 MAK-UNK-c749d764-33_1 molecule CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F −7.6 ± 0.3
1264 MAT-POS-e6dd326d-5_1 molecule CN(C)S(=O)(=O)NC[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.61 ± 0.09
1265 MAT-POS-2905de8c-2_1 molecule C[NH2+][C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.6 ± 0.4
1266 MAT-POS-4223bc15-17_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CN(Cc4c3cc(cc4)Cl)C(=O)C5CC5 −7.61 ± 0.10
1267 EDJ-MED-d203f206-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@@H]5CC(=O)N −7.6 ± 0.4
1268 MAK-UNK-c749d764-33_3 molecule CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F −7.6 ± 0.4
1269 KAD-UNI-cb0f2bbc-24_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5cn(nn5)C[C@@H]6CCOC6 −7.6 ± 0.1
1270 RAL-THA-4aa06b95-3_2 molecule CNC(=O)N1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.6 ± 0.3
1271 DAR-DIA-0d514e7d-2_1 molecule C[C@@H]1COc2c(cc(cc2OC)Cl)[C@@H]1C(=O)Nc3cncc4c3cccc4 −7.6 ± 0.3
1272 MAK-UNK-c749d764-22_4 molecule C[C@H](C[NH2+]C[C@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.6 ± 0.5
1273 EDJ-MED-009f762b-2_2 molecule Cc1nc(cs1)C[N@H+]2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cc(cc5)F)Cl −7.6 ± 0.1
1274 MAT-POS-24589f88-9_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5ccc(c(c5)F)S(=O)(=O)N −7.60 ± 0.09
1275 DAR-DIA-9e4459de-13_16 molecule c1cc2c(c(c1)NCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@H]7CCC(=O)NC7=O)O −7.6 ± 0.4
1276 EDG-MED-ba1ac7b9-7_3 molecule C[C@@H]1N(CCO1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.6 ± 0.4
1277 PET-UNK-b87f07d0-2_1 molecule C[C@H](CCc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3)NC(=O)C −7.6 ± 0.4
1278 ALF-EVA-ced740bd-3_2 molecule c1cc2cncc(c2cc1F)NC(=O)[C@H]3COc4c3cc(cc4)F −7.6 ± 0.1
1279 PET-UNK-1320d94d-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4C[C@@H](O4)C(=O)N5CCCC5 −7.6 ± 0.2
1280 EDJ-MED-4c7486ba-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cn[nH]c5S(=O)(=O)N −7.60 ± 0.10
1281 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 −7.59 ± 0.10
1282 LON-WEI-5e7d1b3e-18_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)Nc3ccc(cc3OC)OC −7.6 ± 0.3
1283 VLA-UNK-ba665ac8-2_1 molecule C[N@@H+]1CC(=O)N(C(=O)[C@@]12CCOc3c2cc(cc3)Cl)c4cncc5c4cccc5 −7.6 ± 0.2
1284 ED_-GRI-5b13fbe2-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@H](c5n[n-]nn5)[NH3+] −7.6 ± 0.3
1285 VLA-UNK-5c5a631c-1_3 molecule c1ccc2c(c1)cncc2N(CC[C@@H](O)S(=O)(=O)[O-])C(=O)[C@H]3CCOc4c3cc(cc4)Cl −7.6 ± 0.1
1286 RAL-THA-8416115c-12_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5n[n-]nn5 −7.6 ± 0.3
1287 MAT-POS-fce787c2-3_2 molecule C[C@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3 −7.59 ± 0.10
1288 MAT-POS-fce787c2-2_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)Cl −7.59 ± 0.10
1289 KAD-UNI-8a629cb0-30_1 molecule C[C@H](C(=O)N1CCC[C@@H](C1)C(=O)N)O[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.6 ± 0.4
1290 MAT-POS-e9e99895-3_1 molecule C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)[C@@H]4CCC(=O)NC4 −7.58 ± 0.09
1291 JAG-UCB-f37eaa14-5_2 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](c5c4cc(cc5)Cl)CCN6CCNC6=O −7.6 ± 0.2
1292 MAK-UNK-c749d764-21_3 molecule CCCCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F −7.6 ± 0.2
1293 LON-WEI-5e7d1b3e-40_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCC3=CCCCC3 −7.6 ± 0.2
1294 ALP-POS-347519b5-2_46 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 −7.6 ± 0.3
1295 KAD-UNI-877d7bed-14_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OCC(=O)CCNC(=O)C(F)(F)F)Cl −7.6 ± 0.2
1296 DAR-DIA-9e4459de-15_15 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 −7.6 ± 0.5
1297 PET-UNK-7a31b064-2_1 molecule CCN1C[C@H](C(=O)N(C1=O)c2cncc3c2cccc3)c4cccc(c4)Cl −7.6 ± 0.2
1298 ADA-UCB-dc2b944c-9_1 molecule c1ccc2c(c1)cnc(c2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)Br −7.6 ± 0.3
1299 NAU-LAT-4ce8bf23-1_2 molecule CC(=O)NC[C@H](c1cncc2c1cccc2)C(=O)Nc3cccc(c3)Cl −7.6 ± 0.4
1300 MAT-POS-8a69d52e-1_3 molecule C[C@@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 −7.6 ± 0.2
Last updated 2021-06-04T18:13:56.580002+00:00
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