Microstates

Showing 201 through 300 of 5077
Rank Microstate SMILES ΔG / kcal M-1
201 KAD-UNI-cb0f2bbc-22_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]CCN5C(=O)c6ccccc6C5=O −9.4 ± 0.1
202 LAU-MED-88a3970a-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4CCCCO)Cl −9.4 ± 0.2
203 MAT-POS-4223bc15-11_16 molecule C[C@H]1CC[N@](C1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −9.39 ± 0.08
204 MAT-POS-ec6d90b7-6_1 molecule COc1ccc2cncc(c2c1)NC(=O)[C@H]3CCNc4c3cc(c(c4)Cl)Cl −9.38 ± 0.09
205 EDJ-MED-50011917-3_1 molecule COc1c(cc(cc1CC(=O)Nc2cncc3c2cccc3)Cl)C[C@@H]4CC(=O)N4 −9.4 ± 0.3
206 LON-WEI-4d77710c-47_1 molecule CCc1ccccc1N(CC)C(=O)Nc2cn(c(=O)c3c2cccc3)C −9.4 ± 0.3
207 LON-WEI-4d77710c-13_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NC[C@@H]3CCCO3 −9.4 ± 0.4
208 DAR-DIA-5ff57136-11_1 molecule C=C=CC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −9.4 ± 0.2
209 MIC-UNK-cdc2493e-21_3 molecule CC(=O)N(C)[C@@H]1CC[C@H](C1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.4 ± 0.3
210 EDG-MED-ba1ac7b9-26_2 molecule C[C@@H]1C[N@H+]([C@H](CN1C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C)CCO −9.4 ± 0.2
211 ALP-POS-5bb456a5-2_6 molecule C[C@H]1C[N@@](CC[C@H]1NC(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −9.4 ± 0.4
212 ALF-EVA-ced740bd-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3COc4c3cc(cc4)F −9.3 ± 0.1
213 KAD-UNI-cb0f2bbc-13_1 molecule Cn1c(nc2c1c(=O)[nH]c(=O)n2C)C[NH2+]C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −9.3 ± 0.1
214 EDJ-MED-841e0cf0-6_1 molecule CN(C)S(=O)(=O)[N@@]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cc(cc4)F)Cl −9.3 ± 0.1
215 MAK-UNK-919546f0-2_2 molecule c1ccc(cc1)[C@H](C(=O)Nc2cncc3c2cccc3)[NH3+] −9.3 ± 0.2
216 ED_-GRI-5b13fbe2-35_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCn5c(c(cn5)C6=CC[NH2+]CC6)N −9.3 ± 0.4
217 PET-UNK-5d7c542f-5_1 molecule C=CS(=O)(=O)CCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −9.3 ± 0.1
218 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 −9.3 ± 0.2
219 ALF-EVA-5b152d2f-2_1 molecule Cc1ccc2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −9.3 ± 0.3
220 LON-WEI-4d77710c-60_1 molecule CC1CC[NH+](CC1)CCCNC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −9.3 ± 0.5
221 MAK-UNK-c749d764-31_8 molecule CC/C=C(/c1cncc2c1cccc2)\C(=O)C[C@H]3CCC[C@H]([C@H]3O)C(F)F −9.3 ± 0.3
222 EDJ-MED-841e0cf0-4_2 molecule C[C@@]1(C[N@](Cc2c1cc(cc2)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C −9.3 ± 0.2
223 RAL-THA-1d44ff04-2_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)OCc4[nH]ncn4 −9.3 ± 0.2
224 EDJ-MED-e4b030d8-11_1 molecule C[C@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl −9.28 ± 0.09
225 DAR-DIA-f6ee7aeb-4_1 molecule c1ccc2c(c1)cncc2N3C[C@@H]([C@@H](CC3=O)c4cc(cc(c4)Cl)OCCC(F)(F)F)c5c[nH]c(=O)[nH]c5=O −9.3 ± 0.2
226 MIC-UNK-5a93dd5f-3_11 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@@H]5CCCC[C@H]5C4 −9.3 ± 0.2
227 MAK-UNK-c749d764-26_5 molecule c1ccc2c(c1)cncc2NC(=O)C[C@@H]3CCCC[C@@H]([C@H]3O)Cl −9.3 ± 0.3
228 MIC-UNK-cdc2493e-10_2 molecule CC(=O)N[C@H]1CC[C@@H](C1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.3 ± 0.3
229 PET-UNK-c5865d42-2_2 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C([C@H]4CCN4)(F)F −9.3 ± 0.3
230 ALP-UNI-8e43a71e-5_10 molecule C[C@H]1C[N@@](CC[C@@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −9.3 ± 0.3
231 MAT-POS-96f51285-6_1 molecule COc1ccc2cncc(c2c1)NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl −9.25 ± 0.09
232 VLA-UNK-f702bf1c-4_2 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)C[C@H]6CC(=O)NC6 −9.2 ± 0.4
233 MIC-UNK-9582b2c5-2_5 molecule CC(=O)N1CC[C@@H]2[C@@H](C1)C[C@H](C(=O)N2c3cccc(c3)Cl)c4cncc5c4cccc5 −9.2 ± 0.3
234 MIC-UNK-bcd487e9-9_1 molecule Cn1cc(nn1)CN(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.2 ± 0.2
235 ERI-UCB-d6de1f3c-5_1 molecule c1ccc2c(c1)cncc2C(=O)N3C[C@@H](N(C(=O)C3)c4cccc(c4)Cl)CC5CCCCC5 −9.2 ± 0.3
236 JAG-UCB-7b680c2b-1_1 molecule CC(C)(C)OC(=O)NCc1cccc(c1)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −9.2 ± 0.3
237 RAL-THA-8416115c-4_3 molecule CCCN1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.2 ± 0.2
238 EDJ-MED-611d11e7-7_1 molecule COc1ccc2cncc(c2c1)NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC −9.21 ± 0.09
239 ALP-POS-ce760d3f-6_1 molecule COc1ccc2cncc(c2c1)NC(=O)C3=CCOc4c3cc(cc4)Cl −9.2 ± 0.3
240 EDJ-MED-e4b030d8-6_1 molecule CCC[C@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl −9.2 ± 0.2
241 PET-UNK-bcc8fd08-1_1 molecule [2H]C([2H])([2H])O[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −9.20 ± 0.09
242 ALP-UNI-3735e77e-4_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(c(c4)Cl)Cl −9.20 ± 0.10
243 EDG-MED-0e5afe9d-3_1 molecule CO[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −9.20 ± 0.10
244 ALP-POS-2da19ca7-6_1 molecule Cn1c(nnn1)C2=CCN(CC2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −9.2 ± 0.3
245 MAT-POS-b3e365b9-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −9.20 ± 0.10
246 RAL-THA-4aa06b95-3_1 molecule CNC(=O)N1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.2 ± 0.3
247 ALP-UNI-3496895b-6_1 molecule CCN1CC[NH+](CC1)C2CN(C2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −9.2 ± 0.4
248 MAK-UNK-c749d764-2_8 molecule CC[C@H]1CCC[C@H]([C@H]1O)CC(=O)Nc2cncc3c2cccc3 −9.2 ± 0.4
249 NIR-THE-af15c15d-1_1 molecule CC#CC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3COc4c3cc(cc4)Cl −9.2 ± 0.2
250 MAK-UNK-8be7dca9-8_1 molecule c1cc2cncc(c2cc1CC(=O)[O-])NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −9.2 ± 0.3
251 MIC-UNK-c66144cb-2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](CCc3ccc(cc3)F)c4cccc(c4)Cl −9.2 ± 0.3
252 MAT-POS-3b92565d-8_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)Cc3cc(cc(c3)Cl)OC −9.2 ± 0.4
253 ALP-UNI-0676e700-10_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccc6nnnn6c5 −9.2 ± 0.4
254 MAT-POS-f7918075-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −9.2 ± 0.2
255 ED_-GRI-5b13fbe2-16_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@H](c5cn(nn5)CC6CC6)[NH3+] −9.2 ± 0.2
256 DAR-DIA-0cde14eb-47_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)C4(CC4)Cl −9.2 ± 0.2
257 RAL-THA-b00e3cbf-1_1 molecule c1ccc2c(c1)c(cnc2C#N)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −9.2 ± 0.2
258 DAR-DIA-076fb6ea-3_1 molecule COC(=O)/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −9.2 ± 0.2
259 DAR-DIA-6a508060-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)C#N −9.2 ± 0.3
260 ALP-POS-2da19ca7-7_8 molecule C[C@H]1C[N@](CC[C@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −9.2 ± 0.3
261 MAT-POS-afd4d4fd-3_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3Cl)Cl −9.2 ± 0.3
262 MIC-UNK-cdc2493e-8_2 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)[C@H]4CC[C@@H]5CCCC[C@@H]5C4 −9.1 ± 0.3
263 MAK-UNK-8be7dca9-7_1 molecule c1cc2cncc(c2cc1C(=O)[O-])NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −9.1 ± 0.2
264 ALP-UNI-3496895b-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCS(=O)(=O)[N@@]6[C@@H]5CCCC6 −9.1 ± 0.5
265 LON-WEI-4d77710c-15_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCCN3CCCC3=O −9.1 ± 0.2
266 MIC-UNK-cdc2493e-8_4 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)[C@H]4CC[C@H]5CCCC[C@@H]5C4 −9.1 ± 0.3
267 MAT-POS-4223bc15-24_1 molecule CN(C)C(=O)C[N@@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −9.13 ± 0.09
268 BEN-DND-c852c98b-4_1 molecule c1cc2cncc(c2cc1O)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −9.13 ± 0.10
269 PET-UNK-bcc8fd08-2_1 molecule [2H]C([2H])([2H])O[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)F −9.12 ± 0.09
270 MAK-UNK-8be7dca9-2_1 molecule c1cc2c(cc1CC(=O)N)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −9.1 ± 0.3
271 EDJ-MED-d203f206-16_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@H]5c6n[n-]nn6 −9.1 ± 0.3
272 ALP-UNI-8e43a71e-15_24 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 −9.1 ± 0.2
273 KAD-UNI-8a629cb0-20_1 molecule C[C@@H](C(=O)N1CCC(CC1)C(=O)N)O[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −9.1 ± 0.4
274 MAT-POS-f9802937-7_1 molecule COc1ccc2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −9.10 ± 0.10
275 MIC-UNK-91acba05-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CNC(=O)c4c3cc(cc4)Cl −9.10 ± 0.10
276 MAK-UNK-ffc90da7-2_2 molecule c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCC[C@@H]([C@@H]3O)Cl −9.1 ± 0.3
277 DAR-DIA-53551c05-6_1 molecule c1ccc2c(c1)cncc2CN3c4ccccc4C(=O)C3=O −9.1 ± 0.2
278 DAR-DIA-ecdbc7dd-12_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCNc4c3cc(cc4)Cl)C[NH+]5CCCCC5 −9.1 ± 0.1
279 DAR-DIA-6be260fc-1_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CNc5c4cc(cc5)Cl −9.1 ± 0.3
280 VLA-UCB-34f3ed0c-1_1 molecule C=C(C#N)C(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −9.1 ± 0.3
281 LON-WEI-4d77710c-59_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)N(Cc3ccco3)C[C@@H]4CCCO4 −9.1 ± 0.1
282 ERI-UCB-fbdd3ea1-27_2 molecule CC(C)(C)c1cc(no1)N([C@H](c2cncc3c2cccc3)C(=O)NC(C)(C)C)C(=O)C=C −9.1 ± 0.3
283 VLA-UNK-83c3754c-1_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(COc5c4cc(cc5)Cl)NC3=O −9.1 ± 0.4
284 PET-UNK-8df914d1-1_1 molecule COc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl −9.1 ± 0.1
285 MIC-UNK-0a05c952-3_1 molecule c1ccc2c(c1)cncc2N3[C@@H](C[C@@H](C3=O)c4ccc(c(c4)Cl)Cl)[C@@H]5CO5 −9.1 ± 0.2
286 EDJ-MED-c314995a-1_1 molecule c1ccc2c(c1)cncc2NC(=O)N(CCC3CCCCC3)c4cccc(c4)Cl −9.07 ± 0.09
287 MIC-UNK-cdc2493e-14_1 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)[C@@H]4CC[C@@H](C4)[NH+]5CCCCC5 −9.1 ± 0.3
288 ALP-POS-a0a4abd7-3_2 molecule Cn1c(=O)c(c[nH]c1=O)NC[C@]2(CCOc3c2ccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −9.1 ± 0.3
289 MIC-UNK-cdc2493e-2_1 molecule c1ccc2c(c1)cncc2NC(=O)N(CC[C@@H]3CCCO3)c4cccc(c4)Cl −9.1 ± 0.3
290 DAR-DIA-0d514e7d-4_1 molecule C[C@H]1COc2c(cc(cc2OC3CCCC3)Cl)[C@@H]1C(=O)Nc4cncc5c4cccc5 −9.0 ± 0.2
291 MAT-POS-0c8fa4a7-1_1 molecule c1ccc2c(c1)cncc2NC(=O)C3=CCCc4c3cc(cc4)Cl −9.05 ± 0.10
292 MAK-UNK-8be7dca9-4_1 molecule c1cc2cncc(c2cc1N3CC[NH2+]CC3)NC(=O)[C@@H]4CCOc5c4cc(cc5)Cl −9.0 ± 0.2
293 MIC-UNK-d36ab305-1_2 molecule CC(=O)Nc1ccc(cc1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.0 ± 0.2
294 VLA-UCB-1dbca3b4-18_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@H](CNC3=O)c4cccc(c4)Cl −9.0 ± 0.2
295 RAL-THA-05e671eb-10_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(c(c4)F)Cl −9.03 ± 0.10
296 ERI-UCB-ce40166b-9_1 molecule c1ccc2c(c1)cncc2CC(=O)Nc3cc(cc(c3)O[C@@H]4CC(=O)N4)C#N −9.0 ± 0.2
297 EDG-MED-90036822-79_1 molecule Cc1c(c(n[nH]1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)F −9.0 ± 0.4
298 ALF-EVA-5b152d2f-6_1 molecule C[C@H]1CCOc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl −9.0 ± 0.4
299 MIC-UNK-cdc2493e-10_4 molecule CC(=O)N[C@H]1CC[C@H](C1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.0 ± 0.3
300 MIC-UNK-91acba05-5_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(cc4)Cl −9.0 ± 0.4
Last updated 2021-06-04T18:13:56.580002+00:00
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