Microstates

Showing 7301 through 7400 of 7698
Rank Microstate SMILES ΔG / kcal M-1
7301 LON-WEI-4d77710c-49_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)NCc3ccccn3 −5.0 ± 0.4
7302 LON-WEI-5e7d1b3e-59_2 molecule Cn1cc(c2ccccc2c1=O)NC(=O)N(Cc3ccco3)C[C@H]4CCCO4 −5.0 ± 0.4
7303 EDG-MED-ba1ac7b9-10_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCC[C@H]5c6ccn[nH]6 −5.0 ± 0.4
7304 RAL-THA-8416115c-9_2 molecule CN(C)C(=O)CN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.0 ± 0.4
7305 EN300-14767_3_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@@H]5CCCN(C5)C(=O)N −5.0 ± 0.2
7306 EN300-214552_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cc6c([nH]c(=O)[nH]6)nc5 −5.0 ± 0.2
7307 ALP-UNI-0676e700-12_1 molecule Cc1ccc(=O)n(n1)CC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.0 ± 0.4
7308 MAK-UNK-ffc90da7-4_2 molecule C[C@H](C[NH2+]C[C@@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.0 ± 0.6
7309 EDG-MED-ba1ac7b9-27_7 molecule C[C@@H]1C[N@H+](CCN1C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)CCO −5.0 ± 0.7
7310 BEN-DND-f2e727cd-6_1 molecule C[N@@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −5.0 ± 0.3
7311 MAK-UNK-c749d764-15_3 molecule C[C@@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@@H]3O)C(F)F)OCC4CCCCC4 −5.0 ± 0.7
7312 MAT-POS-b5746674-102_1 molecule CCCCN(CCCNC(=O)Nc1cn(c(=O)c2c1cccc2)CC(C)C)c3ccccc3 −5.0 ± 0.7
7313 JOH-UNI-ea72002d-5_2 molecule C=CS(=O)(=O)NN(c1cncc2c1cccc2)C(=O)[C@]3(CCOc4c3cc(cc4)Cl)F −5.0 ± 0.5
7314 MAT-POS-b5746674-106_2 molecule C[C@H](c1ccncc1)N(CCCOC)C(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −5.0 ± 0.7
7315 LON-WEI-5e7d1b3e-29_1 molecule CCOC(=O)Cc1csc(n1)NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −5.0 ± 0.7
7316 EDG-MED-ba1ac7b9-9_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCC[C@H]5c6[nH]ncn6 −5.0 ± 0.4
7317 ALP-POS-5bb456a5-2_3 molecule C[C@@H]1C[N@](CC[C@@H]1NC(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −5.0 ± 0.6
7318 LON-WEI-4d77710c-12_1 molecule CCOC(=O)c1ccc(cc1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C −5.0 ± 0.7
7319 MAK-UNK-c749d764-10_1 molecule CSN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F −4.9 ± 0.4
7320 EDG-MED-ba1ac7b9-20_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCOC[C@@H]5CC(F)F −4.9 ± 0.4
7321 LON-WEI-4d77710c-50_2 molecule CCCC[N@H+](CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C)Cc3ccco3 −4.9 ± 0.7
7322 EN300-13499_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CCCCNC(=O)N −4.9 ± 0.2
7323 DAR-DIA-9e4459de-11_11 molecule c1cc2c(c(c1)NCOCCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@@H]7CCC(=O)NC7=O)O −4.9 ± 0.6
7324 LON-WEI-5e7d1b3e-5_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)Nc3ccc(c(c3)OC)OC −4.9 ± 0.4
7325 MAK-UNK-c749d764-21_3 molecule CCCCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F −4.9 ± 0.5
7326 JOH-SUS-a69c159d-4_2 molecule c1ccc2c(c1)c(cnc2C(F)(F)F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −4.9 ± 0.3
7327 LON-WEI-5e7d1b3e-30_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)Nc3nc4ccccc4s3 −4.9 ± 0.5
7328 EN300-6473108_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cc6cccnn6n5 −4.9 ± 0.2
7329 JOH-UNI-ea72002d-7_2 molecule c1ccc2c(c1)cncc2N(C(=O)[C@H]3CCOc4c3cc(cc4)Cl)NS(=O)(=O)F −4.9 ± 0.3
7330 MAK-UNK-c749d764-16_6 molecule C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F)O −4.9 ± 0.3
7331 MAK-UNK-c749d764-18_5 molecule CC(C)SCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C(F)F −4.9 ± 0.5
7332 MAK-UNK-c749d764-15_10 molecule C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C(F)F)OCC4CCCCC4 −4.9 ± 0.5
7333 EN300-1725538_2_1_1 molecule Cn1cc(nc1)C[C@@H](C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −4.9 ± 0.2
7334 MAK-UNK-c749d764-5_6 molecule c1ccc2c(c1)cncc2N(CO)C(=O)C[C@H]3CCC[C@@H]([C@H]3O)C(F)F −4.9 ± 0.4
7335 MAK-UNK-c749d764-16_1 molecule C[C@@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F)O −4.9 ± 0.5
7336 JOH-UNI-50ce7ec3-4_1 molecule c1ccc2c(c1)c(cnc2C(F)F)N(C(=O)Cc3cccc(c3)Cl)S(=O)(=O)F −4.8 ± 0.6
7337 EDG-MED-90036822-23_2 molecule C[C@H](CCc1c(n[nH]n1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)[NH3+] −4.8 ± 0.3
7338 ALP-UNI-0676e700-21_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccc(cc5)OCC(=O)N −4.8 ± 0.2
7339 MAT-POS-b5746674-34_2 molecule CCCC[N@H+](CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C)Cc3ccco3 −4.8 ± 0.5
7340 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 −4.8 ± 0.4
7341 EN300-27341_3_2_1 molecule CS(=O)(=O)[N@@]1CCC[C@H](C1)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −4.8 ± 0.3
7342 MAT-POS-1f3f1a6f-5_2 molecule c1ccc2c(c1)cncc2n3c(c([nH]c3=O)c4ccc(c(c4)Cl)Cl)[O-] −4.8 ± 0.2
7343 MAT-POS-af71705c-2_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NC3=[NH+]N(CC3)c4ccccc4 −4.8 ± 0.6
7344 LON-WEI-4d77710c-53_2 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCC[N@H+](C3)Cc4ccccc4F −4.8 ± 0.6
7345 MAT-POS-b5746674-102_2 molecule CCCCN(CCCNC(=O)Nc1cn(c(=O)c2c1cccc2)CC(C)C)c3ccccc3 −4.8 ± 0.9
7346 LON-WEI-5e7d1b3e-23_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)Nc3cccc(c3)C(F)(F)F −4.8 ± 0.4
7347 BEN-DND-f2e727cd-5_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[NH2+]Cc4c3cc(cc4)Cl −4.8 ± 0.3
7348 DAR-DIA-0d514e7d-31_11 molecule C[C@@H]1CCO[C@H]2C=CC(=C[C@@H]2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl −4.8 ± 0.3
7349 MAT-POS-b5746674-101_2 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CC[C@H](C3)c4ccccc4 −4.8 ± 0.6
7350 LON-WEI-4d77710c-29_1 molecule CCOC(=O)Cc1csc(n1)NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −4.8 ± 0.7
7351 DAR-DIA-0d514e7d-32_11 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3[C@H]4C[C@@H]4CO[C@H]5[C@@H]3C=C(C=C5)Cl −4.8 ± 0.3
7352 LAU-MED-88a3970a-10_1 molecule CS(=O)(=O)CCc1cc(cc2c1OCC[C@@H]2C(=O)Nc3cncc4c3cccc4)Cl −4.8 ± 0.4
7353 VLA-UNK-f702bf1c-7_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CCN6CC[NH2+]CC6 −4.8 ± 0.4
7354 LAU-MED-88a3970a-16_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4CCS(=O)(=O)N)Cl −4.8 ± 0.4
7355 EN300-301416_3_1_1 molecule CS(=O)(=O)N1CCC(CC1)OCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −4.8 ± 0.3
7356 EN300-7543132_2_1_1 molecule C[NH+](C)CCn1cc(nn1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −4.8 ± 0.2
7357 ALP-POS-5bb456a5-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC(CC5)c6n[n-]nn6 −4.7 ± 0.5
7358 EN300-2989643_2_1_1 molecule Cn1c(cc(n1)OC)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −4.7 ± 0.2
7359 MAK-UNK-c749d764-16_8 molecule C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@@H]3O)C(F)F)O −4.7 ± 0.4
7360 EN300-151268_1_2_1 molecule C[C@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)[N@@]5[N@](S5(=O)=O)C(C)C −4.7 ± 0.6
7361 JAG-UCB-706446eb-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)[O-] −4.7 ± 0.2
7362 DAR-DIA-9e4459de-11_13 molecule c1cc2c(c(c1)NCOCCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@H]7CCC(=O)NC7=O)O −4.7 ± 0.8
7363 MIC-UNK-91acba05-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CNC(=O)c4c3cc(cc4)Cl −4.7 ± 0.3
7364 MAT-POS-b5746674-37_2 molecule Cn1cc(c2ccccc2c1=O)NC(=O)N(Cc3ccco3)C[C@H]4CCCO4 −4.7 ± 0.5
7365 EN300-42591_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CNC(=O)NC5CC5 −4.7 ± 0.2
7366 MAK-UNK-f481d203-4_1 molecule c1ccc(cc1)[C@@H](C(=O)Nc2cncc3c2cccc3)[NH3+] −4.7 ± 0.4
7367 RAL-THA-8416115c-8_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)CC(=O)N −4.7 ± 0.3
7368 ALP-POS-ce760d3f-8_2 molecule c1ccc2c(c1)cncc2N3CCC[C@H](C3=O)c4ccc(cc4)Cl −4.69 ± 0.09
7369 MAT-POS-b5746674-106_1 molecule C[C@@H](c1ccncc1)N(CCCOC)C(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −4.7 ± 0.4
7370 EN300-107740_1_1_4 molecule C[C@H]1N[NH2+][N@H+](N1)CCNC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −4.7 ± 0.4
7371 DAR-DIA-5ff57136-1_1_1 molecule C[C@@H]1COc2ccc(cc2[C@@H]1C(=O)N(c3cncc4c3cccc4)C(=O)C=C)Cl −4.7 ± 0.7
7372 LON-WEI-5e7d1b3e-6_1 molecule CC(=O)c1cccc(c1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C −4.7 ± 0.4
7373 EDG-MED-971238d3-9_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)[O-] −4.7 ± 0.2
7374 MAK-UNK-8be7dca9-10_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[C@@H](Oc4c3cc(cc4)Cl)C(=O)[O-] −4.7 ± 0.1
7375 MAT-POS-b5746674-98_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)NCCC[N@@H+]3CCc4ccccc4C3 −4.6 ± 0.8
7376 LON-WEI-5e7d1b3e-34_2 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CC[C@H](C3)c4ccccc4 −4.6 ± 0.5
7377 EN300-83529_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5nc6ncccn6n5 −4.6 ± 0.2
7378 LON-WEI-4d77710c-6_1 molecule CC(=O)c1cccc(c1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C −4.6 ± 0.3
7379 EN300-249093_1_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCOC[C@H]5CC(=O)N −4.6 ± 0.3
7380 MAK-UNK-c749d764-18_1 molecule CC(C)SCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F −4.6 ± 0.5
7381 EDG-MED-ba1ac7b9-26_4 molecule C[C@@H]1C[N@H+]([C@H](CN1C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C)CCO −4.6 ± 0.5
7382 LON-WEI-5e7d1b3e-47_1 molecule CCc1ccccc1N(CC)C(=O)Nc2cn(c(=O)c3c2cccc3)C −4.6 ± 0.3
7383 MAT-POS-66a736cf-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCS(=O)(=O)c4c3cc(cc4)Cl −4.6 ± 0.3
7384 MIC-UNK-cdc2493e-13_1 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C4CCC(CC4)[NH+]5CCCCC5 −4.6 ± 0.6
7385 EN300-399606_2_1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5C=C6[C@H](CCCN6N5)O −4.6 ± 0.2
7386 MAT-POS-2bb0cf2b-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)C[NH3+] −4.6 ± 0.4
7387 LON-WEI-5e7d1b3e-12_1 molecule CCOC(=O)c1ccc(cc1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C −4.6 ± 0.4
7388 MAK-UNK-c749d764-3_5 molecule CC1(C[NH2+]C1)OCN(c2cncc3c2cccc3)C(=O)C[C@@H]4CCC[C@@H]([C@H]4O)C(F)F −4.6 ± 0.7
7389 LON-WEI-4d77710c-7_2 molecule Cn1cc(c2ccccc2c1=O)NC(=O)NCCC[N@H+]3CCc4ccccc4C3 −4.6 ± 0.7
7390 EN300-188356_2_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@]5(CCOC5)F −4.6 ± 0.2
7391 MIC-UNK-5a93dd5f-5_6 molecule CC(=O)N[C@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −4.6 ± 0.5
7392 LON-WEI-5e7d1b3e-21_1 molecule Cc1cccnc1NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −4.6 ± 0.5
7393 DAR-DIA-0d514e7d-32_12 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3[C@H]4C[C@@H]4CO[C@H]5[C@@H]3C=C(C=C5)Cl −4.6 ± 0.3
7394 LON-WEI-5e7d1b3e-45_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)N3CCN(CC3)C(=O)c4ccco4 −4.5 ± 0.5
7395 VLA-UCB-1dbca3b4-17_1 molecule c1ccc2c(c1)cncc2n3c(c([nH]c3=O)c4cccc(c4)Cl)[O-] −4.5 ± 0.3
7396 LON-WEI-4d77710c-45_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)N3CCN(CC3)C(=O)c4ccco4 −4.5 ± 0.6
7397 MAT-POS-b5746674-105_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NC3CC[NH+](CC3)Cc4ccccc4 −4.5 ± 0.8
7398 LON-WEI-5e7d1b3e-7_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)NCCC[N@@H+]3CCc4ccccc4C3 −4.5 ± 0.6
7399 MAK-UNK-c749d764-24_5 molecule CCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C(F)F −4.5 ± 0.5
7400 RAL-THA-8416115c-7_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)CC(=O)[O-] −4.5 ± 0.3
Last updated 2021-02-17T18:02:40.003401+00:00
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