Microstates

Showing 1501 through 1600 of 5077
Rank Microstate SMILES ΔG / kcal M-1
1501 MIC-UNK-91acba05-4_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCCc4c3cc(cc4)Cl −7.4 ± 0.4
1502 MAT-POS-61f37a1a-4_2 molecule CC(C)(C)OC(=O)NCc1c(n(nn1)C)C[NH2+]C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.36 ± 0.09
1503 ALP-UNI-3496895b-15_8 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 −7.4 ± 0.4
1504 ED_-GRI-5b13fbe2-24_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5cn(nn5)CC6C[NH2+]C6 −7.4 ± 0.4
1505 EDJ-MED-93390d0c-4_1 molecule CO[C@@]1(CCOc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C −7.4 ± 0.2
1506 ALP-UNI-3496895b-11_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC(CC5)Cc6n[n-]nn6 −7.4 ± 0.5
1507 DAR-DIA-0587064e-15_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OCC5CC5)Cl −7.36 ± 0.09
1508 EDG-MED-971238d3-11_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)[O-] −7.4 ± 0.3
1509 MAK-UNK-c749d764-4_4 molecule CS[C@H]1CCC[C@H]([C@@H]1O)CC(=O)Nc2cncc3c2cccc3 −7.4 ± 0.4
1510 ALP-POS-2da19ca7-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@@H](CC(=O)N)C5CCOCC5 −7.4 ± 0.3
1511 MIC-UNK-460e637d-2_6 molecule C[N@H+]1CCN(C[C@@H]1CO[C@H]2CC(=O)N2)C(=O)Cc3cncc4c3cccc4 −7.4 ± 0.5
1512 DAR-DIA-f6ee7aeb-3_3 molecule CCCOc1cc(cc(c1)Cl)[C@@H]2CC(=O)N(C[C@H]2c3ccccc3C#N)c4cncc5c4cccc5 −7.4 ± 0.2
1513 FRA-DIA-c7e803f4-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3COc4c3cccc4Cl −7.35 ± 0.09
1514 ALP-UNI-ba800595-2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(c(c4)F)Cl −7.4 ± 0.2
1515 EDG-MED-ba1ac7b9-8_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N(CC#N)C5CC5 −7.4 ± 0.5
1516 DAR-DIA-0d514e7d-31_15 molecule C[C@@H]1CCO[C@H]2C=CC(=C[C@H]2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl −7.4 ± 0.3
1517 EDJ-MED-7587a9ee-2_2 molecule CS(=O)(=O)[N@]1Cc2ccc(cc2[C@@]3(C1)CCCN(C3=O)c4cncc5c4cccc5)Cl −7.3 ± 0.2
1518 LON-WEI-5e7d1b3e-21_1 molecule Cc1cccnc1NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −7.3 ± 0.7
1519 RAL-THA-05e671eb-20_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C#N)Cl −7.3 ± 0.3
1520 EDJ-MED-e4b030d8-8_1 molecule Cc1c(ccc2c1[C@@H](CCO2)C(=O)Nc3cncc4c3cccc4)Cl −7.35 ± 0.10
1521 MAT-POS-e9e99895-13_2 molecule C[C@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)[C@@H]4CC[N@@H+](C4)C −7.35 ± 0.10
1522 MAK-UNK-ffc90da7-4_5 molecule C[C@@H](C[NH2+]C[C@@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.3 ± 0.3
1523 MIC-UNK-d854bf4c-8_1 molecule CS(=O)(=O)N1CCC2(CC1)CCN(C(=O)[C@@H]2c3ccc(c(c3)Cl)Cl)c4cncc5c4cccc5 −7.3 ± 0.2
1524 DAR-DIA-0cde14eb-60_2 molecule C[C@H](c1cccc(c1)C2(CC2)C#N)C(=O)Nc3cncc4c3cccc4 −7.3 ± 0.4
1525 BEN-DND-c852c98b-1_2 molecule c1cc2cncc(c2cc1C#N)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −7.34 ± 0.09
1526 ERI-UCB-d6de1f3c-6_2 molecule c1ccc2c(c1)cncc2C(=O)N3C[C@H](N(C(=O)C3)c4cccc(c4)Cl)C[NH+]5CCCCC5 −7.3 ± 0.4
1527 EDJ-MED-8c98ee63-2_1 molecule Cn1ccc(n1)C[NH2+]C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.34 ± 0.09
1528 EDJ-MED-cf4b0d25-2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH2+]C[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 −7.34 ± 0.09
1529 RAL-THA-6e4c80cf-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)C(=O)OCc5cncs5 −7.3 ± 0.2
1530 PET-UNK-3c72d439-1_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(ccn3)Cl −7.34 ± 0.09
1531 ALP-POS-a0a4abd7-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3ccc(c4)Cl)CNc5c[nH]c(=O)[nH]c5=O −7.34 ± 0.09
1532 EDG-MED-ba1ac7b9-19_2 molecule C[C@H]1c2nncn2CCN1C(=O)C[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −7.34 ± 0.09
1533 DAR-DIA-9e4459de-15_4 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 −7.3 ± 0.2
1534 MAT-POS-4223bc15-30_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)c5[nH]ccn5 −7.33 ± 0.09
1535 LON-WEI-9739a092-5_1 molecule Cc1ccc2c(c1)sc(n2)Nc3cc(cc(c3)Cl)CC(=O)Nc4cncc5c4cccc5 −7.33 ± 0.09
1536 ERI-UCB-d6de1f3c-7_1 molecule C[C@@H]1CN(CC(=O)N1c2cccc(c2)Cl)C(=O)c3cncc4c3cccc4 −7.3 ± 0.4
1537 MAR-UCB-6ab2ec87-6_1 molecule C[N@@]1C[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.3 ± 0.1
1538 MIC-UNK-5a93dd5f-3_14 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@H+]4CC[C@H]5CCCC[C@H]5C4 −7.3 ± 0.2
1539 DAR-DIA-0f2f46c9-9_1 molecule CNS(=O)(=O)[N@@]1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.3 ± 0.1
1540 LAU-MED-88a3970a-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OCCCO)Cl −7.3 ± 0.2
1541 MIC-UNK-5a93dd5f-7_8 molecule CC(=O)N(C)[C@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.3 ± 0.2
1542 EDG-MED-5d232de5-7_1 molecule c1ccc2c(c1)cncc2N3CC[C@@H](C3=O)c4cccc(c4)Cl −7.33 ± 0.09
1543 MAT-POS-b5746674-34_1 molecule CCCC[N@@H+](CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C)Cc3ccco3 −7.3 ± 0.1
1544 DAR-DIA-0f2f46c9-8_2 molecule CNS(=O)(=O)[N@]1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.3 ± 0.2
1545 DAR-DIA-2964957d-9_1 molecule CN(c1cccc(c1)Cl)c2c(c(=O)c2=O)Nc3cncc4c3cccc4 −7.3 ± 0.3
1546 LEE-CAM-7ab9b158-3_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)COCC(=O)Nc5[nH]ccn5 −7.32 ± 0.10
1547 MAK-UNK-c749d764-33_2 molecule CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@@H]3O)C(F)F −7.3 ± 0.2
1548 RAL-THA-e002e396-13_1 molecule c1ccc(cc1)OC[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.3 ± 0.1
1549 EDG-MED-90036822-49_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)Cc5cnc[nH]5 −7.3 ± 0.4
1550 EDJ-MED-e4b030d8-1_1 molecule C[C@@]1(c2cc(ccc2OCC1=O)Cl)C(=O)Nc3cncc4c3cccc4 −7.3 ± 0.3
1551 MAT-POS-8293a91a-3_2 molecule c1cc2cncc(c2cc1C(F)(F)F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −7.3 ± 0.2
1552 MAT-POS-fb82b63d-3_1 molecule C[N@@H+]1CCc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl −7.32 ± 0.08
1553 MAT-POS-b5746674-109_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCC[NH+]3CCOCC3 −7.3 ± 0.2
1554 ALP-POS-5bb456a5-2_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 −7.3 ± 0.4
1555 PET-UNK-55f647aa-1_1 molecule CN(C)c1ccc(nc1)N(Cc2ccsc2)C(=O)Cc3cncc4c3cccc4 −7.3 ± 0.4
1556 EDJ-MED-6d9ff7d0-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)[NH2+]C[C@@H]5CCC(=O)N5 −7.3 ± 0.2
1557 EDJ-MED-670ad2ee-6_2 molecule c1cc2cncc(c2cc1F)NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)C5CC5 −7.3 ± 0.2
1558 VLA-UCB-34f3ed0c-15_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CN6CC[NH2+]CC6 −7.3 ± 0.3
1559 DAR-DIA-0f2f46c9-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CC[N@@](c4c3cc(cc4)Cl)S(=O)(=O)N −7.3 ± 0.2
1560 DAR-DIA-0d514e7d-32_23 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3[C@H]4C[C@H]4CO[C@@H]5[C@H]3C=C(C=C5)Cl −7.3 ± 0.2
1561 MAT-POS-96f51285-1_2 molecule COc1ccc2cncc(c2c1)NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)OC −7.32 ± 0.08
1562 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+] −7.3 ± 0.5
1563 ALP-POS-347519b5-3_53 molecule CS(=O)(=O)[N@@]1C[C@@H]2[C@H]3CC[C@@H]([C@H]2[C@H](C1)C(=O)Nc4cncc5c4cccc5)O3 −7.3 ± 0.2
1564 KAD-UNI-877d7bed-11_2 molecule CC(C)([C@H]1CCN(C1)C(=O)COc2cc(cc3c2OCC[C@@H]3C(=O)Nc4cncc5c4cccc5)Cl)O −7.3 ± 0.2
1565 KAD-UNI-8a629cb0-26_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC6(C5)CCO6 −7.3 ± 0.3
1566 MIC-UNK-54748b58-2_1 molecule CNC(=O)C[N@@]1C[C@@](c2cc(ccc2S1(=O)=O)Cl)(C(=O)Nc3cncc4c3cccc4)OC −7.3 ± 0.5
1567 KAD-UNI-877d7bed-12_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OCC[C@@H]5C(=O)NC(=O)N5)Cl −7.3 ± 0.2
1568 EDJ-MED-c82a5324-2_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@H+](Cc4c3cc(cc4)Cl)CC(=O)NC5COC5 −7.3 ± 0.2
1569 EDJ-MED-93390d0c-2_2 molecule CS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)[C@H]3CCS(=O)(=O)c4c3cc(cc4)Cl −7.3 ± 0.3
1570 DAR-DIA-0d514e7d-32_8 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3[C@H]4C[C@H]4CO[C@@H]5[C@@H]3C=C(C=C5)Cl −7.3 ± 0.4
1571 ALP-POS-fe871b40-7_1 molecule CO[C@@]1(CCOc2c1cc(cn2)Cl)C(=O)Nc3cncc4c3cccc4 −7.3 ± 0.3
1572 PET-UNK-8922bd3c-1_1 molecule c1ccc2c(c1)cncc2CC(=O)Nc3cccc(c3)Cl −7.30 ± 0.09
1573 LON-WEI-5e7d1b3e-59_2 molecule Cn1cc(c2ccccc2c1=O)NC(=O)N(Cc3ccco3)C[C@H]4CCCO4 −7.3 ± 0.2
1574 ALP-UNI-8d415491-5_2 molecule CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@H]3CCNc4c3cc(c(c4)Cl)Cl −7.29 ± 0.09
1575 MAT-POS-78e1d523-5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl −7.3 ± 0.1
1576 EDJ-MED-fcba3f31-5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COC[C@H](CO)F −7.3 ± 0.4
1577 ALP-POS-780445ae-2_2 molecule CC(C)(C)c1ccc(cc1)N([C@H](c2cncc3c2cccc3)C(=O)NCC[NH+]4CCOCC4)C(=O)c5cocn5 −7.3 ± 0.3
1578 LAU-MED-88a3970a-7_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4CCCCO)Cl −7.3 ± 0.2
1579 MIC-UNK-91acba05-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CNC(=O)c4c3cc(cc4)Cl −7.29 ± 0.09
1580 MAR-UCB-f313ec4d-6_1 molecule c1ccc(cc1)N2CCN(CC2)C(=O)c3cncc4c3cccc4 −7.29 ± 0.10
1581 MAT-POS-4223bc15-9_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)[C@@H]5CCC[C@@H]5O −7.3 ± 0.2
1582 MAK-UNK-c749d764-20_1 molecule CCCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F −7.3 ± 0.3
1583 MAT-POS-4223bc15-25_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@H+](Cc4c3cc(cc4)Cl)CC(=O)N −7.29 ± 0.08
1584 EDG-MED-90036822-45_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(c5[nH]ccn5)(F)F −7.3 ± 0.3
1585 MAT-POS-4223bc15-11_5 molecule C[C@@H]1CC[N@@](C1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −7.29 ± 0.09
1586 DAR-DIA-0f7b7cd9-8_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)C(=O)S3 −7.29 ± 0.07
1587 ERI-UCB-ce40166b-5_2 molecule c1ccc2c(c1)cncc2CC(=O)Nc3cc(cc(c3)Cl)O[C@H]4CC(=O)N4 −7.3 ± 0.1
1588 RAL-THA-1d44ff04-11_1 molecule CNS(=O)(=O)c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 −7.3 ± 0.3
1589 MIC-UNK-9582b2c5-1_1 molecule CC(=O)N1CC[C@@H]2[C@@H](C1)CN(C(=O)[C@@H]2c3cccc(c3)Cl)c4cncc5c4cccc5 −7.3 ± 0.3
1590 MAT-POS-281d2ee9-1_1 molecule C[C@@H](c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3)C(=O)N −7.28 ± 0.10
1591 MAT-POS-e9e99895-7_2 molecule C[C@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)Cc4ccc(cc4)n5cnnn5 −7.28 ± 0.09
1592 NIR-THE-590dedc7-1_1 molecule CC(=O)N1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.3 ± 0.5
1593 LON-WEI-4d77710c-42_2 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N[C@H]3CCCc4c3cccc4 −7.3 ± 0.1
1594 MIC-UNK-644c43c7-1_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)CCNCC(F)(F)F −7.3 ± 0.3
1595 BEN-DND-d1eb1f41-7_2 molecule C[N@H+]1CCN(C(=O)[C@H]1c2cccc(c2)Cl)c3cncc4c3cccc4 −7.3 ± 0.2
1596 MAT-POS-61f37a1a-1_1 molecule CC(C)(C)OC(=O)N[C@@H](CCO)C[NH2+]C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.27 ± 0.10
1597 ALP-POS-a0a4abd7-2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3ccc(c4)Cl)CNc5ccc[nH]c5=O −7.3 ± 0.2
1598 RAL-THA-8416115c-2_2 molecule CN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.3 ± 0.4
1599 RAL-THA-05e671eb-28_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3c(c(cc4)Cl)F −7.3 ± 0.6
1600 JOH-SUS-a69c159d-5_1 molecule c1cc2c(cc1F)c(cnc2F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −7.3 ± 0.3
Last updated 2021-06-04T18:13:56.580002+00:00
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