| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 1601 |
MAT-POS-8a69d52e-4_3
|
|
C[C@@H]1COc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−6.5
± 0.2
|
| 1602 |
MAT-POS-8e4737f4-1_1
|
|
C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.46
± 0.09
|
| 1603 |
EN300-25572_2_2 |
|
C[C@H]1CN(CCO1)C(=O)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.4
± 0.4
|
| 1604 |
EN300-210246_1_1 |
|
C[N@@](CC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)S(=O)(=O)N(C)C |
−6.4
± 0.5
|
| 1605 |
NAU-LAT-b7d8c353-8_1
|
|
c1cc(c2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)C[NH3+] |
−6.4
± 0.1
|
| 1606 |
EN300-1702911_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NC5CC(C5)NC(=O)N |
−6.4
± 0.3
|
| 1607 |
EN300-23318_1_4 |
|
C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)O[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.4
± 0.3
|
| 1608 |
EN300-68875_1_1 |
|
CNS(=O)(=O)CCCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.4
± 0.3
|
| 1609 |
EN300-212797_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@H](C[NH+]5CCCC5)CO |
−6.4
± 0.4
|
| 1610 |
EN300-172481_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC[C@@](C5)(C(=O)N)O |
−6.4
± 0.4
|
| 1611 |
EN300-1709410_2_3 |
|
C[C@@H]1C[C@H](N1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)CO |
−6.4
± 0.3
|
| 1612 |
EN300-6764788_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5C[C@@H]6[C@H](C5)NC(=O)C(=O)N6 |
−6.4
± 0.3
|
| 1613 |
EN300-265003_2_1 |
|
Cn1cnnc1C2CN(C2)C(=O)CC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−6.4
± 0.7
|
| 1614 |
EN300-6764893_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H](C5)OCCO |
−6.4
± 0.3
|
| 1615 |
EN300-62191_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N[C@H]5CCC(=O)NC5 |
−6.4
± 0.3
|
| 1616 |
EN300-62191_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N[C@H]5CCC(=O)NC5 |
−6.4
± 0.3
|
| 1617 |
MAT-POS-8a69d52e-1_2
|
|
C[C@H]1C[C@@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.4
± 0.2
|
| 1618 |
ALP-POS-477dc5b7-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC5CC5 |
−6.35
± 0.09
|
| 1619 |
EN300-42243_2_1 |
|
CC(C)CS(=O)(=O)CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.3
± 0.5
|
| 1620 |
EN300-259847_2_1 |
|
CO[C@@H]1CCCCN(C1=O)CC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.3
± 0.4
|
| 1621 |
DAR-DIA-6a508060-5_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4C[C@@H]5CC(=O)N5)Cl |
−6.3
± 0.3
|
| 1622 |
EN300-35642_2_1 |
|
C[N@@](CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)S(=O)(=O)C |
−6.3
± 0.3
|
| 1623 |
EN300-821316_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC6(C5)CC(=O)NC[C@@H]6O |
−6.3
± 0.3
|
| 1624 |
BEN-DND-c852c98b-5_2
|
|
CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−6.3
± 0.2
|
| 1625 |
EN300-267469_2_1 |
|
CS(=NC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(=O)C |
−6.3
± 0.3
|
| 1626 |
EN300-67073_2_1 |
|
CC(=O)N[C@@](C)(C1CC1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.3
± 0.3
|
| 1627 |
MAK-UNK-8be7dca9-10_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[C@H](Oc4c3cc(cc4)Cl)C(=O)[O-] |
−6.29
± 0.09
|
| 1628 |
EN300-114134_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCC[N@@]5CCCS5(=O)=O |
−6.3
± 0.5
|
| 1629 |
JOH-SUS-a69c159d-5_2
|
|
c1cc2c(cc1F)c(cnc2F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−6.3
± 0.2
|
| 1630 |
EN300-180172_2_2 |
|
C[C@](Cn1ccccc1=O)(C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−6.3
± 0.4
|
| 1631 |
DAR-DIA-0d514e7d-23_1
|
|
C[C@H]1COc2c(cc(cc2N3CCCC3)Cl)[C@@H]1C(=O)Nc4cncc5c4cccc5 |
−6.3
± 0.2
|
| 1632 |
JOH-SUS-a69c159d-2_2
|
|
c1ccc2c(c1)c(cnc2F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−6.2
± 0.2
|
| 1633 |
EN300-120820_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)Cn5cn[nH]c5=O |
−6.2
± 0.2
|
| 1634 |
ALP-POS-d3acb8cc-2_1
|
|
C[C@@H]1C[C@@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.2
± 0.2
|
| 1635 |
EN300-246248_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@@H]5CCNC5=O |
−6.2
± 0.4
|
| 1636 |
EN300-83353_2_1 |
|
CN1CCN(CC1=O)C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.2
± 0.3
|
| 1637 |
EN300-83353_2_1 |
|
CN1CCN(CC1=O)C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.2
± 0.3
|
| 1638 |
EN300-268198_2_1 |
|
C[C@@H](CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NC(=O)N |
−6.2
± 0.3
|
| 1639 |
EN300-68875_4_1 |
|
CNS(=O)(=O)CCCOCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.2
± 0.4
|
| 1640 |
EN300-41507_2_1 |
|
Cc1nccn1CC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.2
± 0.2
|
| 1641 |
BEN-BAS-5c03e89e-1_3
|
|
CC(C)([C@@H]1COc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl)O |
−6.2
± 0.2
|
| 1642 |
VLA-UCB-05e51b3f-11_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4O[C@H]5CC(=O)N5)Cl |
−6.2
± 0.3
|
| 1643 |
JOH-UNI-f51e3bbc-3_1
|
|
c1ccc2c(c1)c[nH]c(=O)c2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−6.2
± 0.1
|
| 1644 |
MAK-UNK-8be7dca9-2_2
|
|
c1cc2c(cc1CC(=O)N)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−6.1
± 0.2
|
| 1645 |
EN300-1726277_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H](n5cccn5)F |
−6.1
± 0.2
|
| 1646 |
ADA-UCB-dc2b944c-14_1
|
|
C[C@H]1COc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−6.1
± 0.2
|
| 1647 |
VLA-UCB-05e51b3f-10_1
|
|
C=CC(=O)N(c1cncc2c1cccc2)C(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−6.1
± 0.3
|
| 1648 |
BEN-DND-c852c98b-4_2
|
|
c1cc2cncc(c2cc1O)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−6.1
± 0.2
|
| 1649 |
EN300-202757_2_2 |
|
C[C@H](CC(=O)N)C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.1
± 0.2
|
| 1650 |
EN300-262604_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)Cn5cnc(n5)C(=O)N |
−6.1
± 0.4
|
| 1651 |
EN300-02067_2_2 |
|
C[C@H](COC)NC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.1
± 0.3
|
| 1652 |
ALP-POS-696356e4-1_2
|
|
c1cc2cncc(c2cc1F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−6.1
± 0.2
|
| 1653 |
EN300-1605046_1_1 |
|
C[NH+]1CC2(C1)CN(C2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−6.1
± 0.3
|
| 1654 |
ALP-POS-d3acb8cc-3_1
|
|
C[C@H]1C[C@@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.1
± 0.2
|
| 1655 |
JAG-UCB-706446eb-7_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@@H]5CCCOC5 |
−6.1
± 0.2
|
| 1656 |
MAT-POS-8a69d52e-6_1
|
|
C[C@@H]1COc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−6.0
± 0.2
|
| 1657 |
EN300-169955_2_4 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5[C@H](CC(=O)N5)C(F)(F)F |
−6.0
± 0.3
|
| 1658 |
EN300-155764_2_1 |
|
C[C@@H]1C(=O)N(CCN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C |
−6.0
± 0.3
|
| 1659 |
EN300-1268087_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCN(CC5)c6n[n-]nn6 |
−6.0
± 0.4
|
| 1660 |
MAT-POS-8a69d52e-3_1
|
|
C[C@H]1C[C@@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.02
± 0.09
|
| 1661 |
EN300-28106_2_1 |
|
C[C@@H](C(=O)N1CCN(CC1)C(=O)C)OC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.0
± 0.4
|
| 1662 |
MAT-POS-8a69d52e-5_1
|
|
C[C@H]1COc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−6.0
± 0.2
|
| 1663 |
EN300-80940_2_3 |
|
C[C@@H]1[C@H](S(=O)(=O)CCN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C |
−6.0
± 0.4
|
| 1664 |
ALP-UNI-4b8a177c-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3c(ccc4O)Cl |
−6.0
± 0.2
|
| 1665 |
EN300-126104_2_1 |
|
Cc1cccn(c1=O)CC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.0
± 0.3
|
| 1666 |
EN300-244842_2_1 |
|
C[C@@H]1CN(C[C@H]1C(=O)N)C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.0
± 0.3
|
| 1667 |
EN300-244842_2_1 |
|
C[C@@H]1CN(C[C@H]1C(=O)N)C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.0
± 0.3
|
| 1668 |
EN300-11714_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)Cn5ccccc5=O |
−6.0
± 0.2
|
| 1669 |
EN300-74129_1_1 |
|
CNC(=O)[C@@H]1CCCN(C1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.0
± 0.4
|
| 1670 |
MAT-POS-11b63608-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4)Br |
−5.96
± 0.09
|
| 1671 |
ADA-UCB-dc2b944c-13_1
|
|
C[C@@H]1COc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−6.0
± 0.2
|
| 1672 |
MAT-POS-f7918075-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−5.9
± 0.2
|
| 1673 |
JOH-SUS-a69c159d-1_2
|
|
Cc1c2ccccc2c(cn1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−5.9
± 0.2
|
| 1674 |
EN300-31845_2_2 |
|
COCCN1C[C@H](CC1=O)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.9
± 0.3
|
| 1675 |
NAU-LAT-0543f7f2-10_1
|
|
CC(=O)NCCOc1cc(cc2c1OCC[C@@H]2C(=O)Nc3cncc4c3cccc4)Cl |
−5.9
± 0.4
|
| 1676 |
EN300-75342_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CCn5ccnc5 |
−5.9
± 0.2
|
| 1677 |
EN300-75342_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CCn5ccnc5 |
−5.9
± 0.2
|
| 1678 |
BEN-DND-c852c98b-6_2
|
|
c1cc2cncc(c2cc1OC(F)F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−5.9
± 0.2
|
| 1679 |
BEN-DND-c852c98b-7_2
|
|
c1cc2cncc(c2cc1C(F)F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−5.9
± 0.2
|
| 1680 |
MAK-UNK-83e0a0b4-3_2
|
|
c1ccc2c(c1)cncc2N(CCNC3C[NH2+]C3)C(=O)[C@H]4CCOc5c4cc(cc5)Cl |
−5.9
± 0.5
|
| 1681 |
EN300-67191_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CCN5CCCC5=O |
−5.9
± 0.2
|
| 1682 |
EN300-7355477_2_5 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5C[C@H]6C[C@@H]([C@H](C[C@H]6C5)O)O |
−5.9
± 0.3
|
| 1683 |
BEN-DND-c852c98b-2_2
|
|
c1cc2cncc(c2cc1OC(F)(F)F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−5.9
± 0.2
|
| 1684 |
JOH-SUS-a69c159d-3_1
|
|
c1ccc2c(c1)c(cnc2C(F)F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−5.9
± 0.2
|
| 1685 |
EN300-53433_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CCNC(=O)c5cnccn5 |
−5.9
± 0.3
|
| 1686 |
MAT-POS-8a69d52e-4_4
|
|
C[C@H]1COc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−5.9
± 0.2
|
| 1687 |
EN300-31994_1_2 |
|
C[NH+](C)C[C@H](CNC(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−5.9
± 0.6
|
| 1688 |
EN300-306495_2_1 |
|
C[C@@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)[NH+](C)C |
−5.8
± 0.4
|
| 1689 |
EN300-306495_2_1 |
|
C[C@@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)[NH+](C)C |
−5.8
± 0.4
|
| 1690 |
EN300-154179_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5C[C@@H]6C[C@@]6(C5)CO |
−5.8
± 0.3
|
| 1691 |
ALP-POS-477dc5b7-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CCC5CC5 |
−5.81
± 0.09
|
| 1692 |
VLA-UCB-1dbca3b4-15_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−5.81
± 0.08
|
| 1693 |
EN300-818709_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H](C5)Cc6n[n-]nn6 |
−5.8
± 0.4
|
| 1694 |
EN300-305282_2_2 |
|
COC[C@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)OC |
−5.8
± 0.4
|
| 1695 |
EN300-41828_2_1 |
|
CCOC(=O)CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.8
± 0.2
|
| 1696 |
EN300-261410_2_1 |
|
C[C@@H]1C(=O)N(CN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C |
−5.8
± 0.7
|
| 1697 |
EN300-755481_2_1 |
|
Cn1cc[nH+]c1CCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.7
± 0.3
|
| 1698 |
DAR-DIA-6a508060-10_1
|
|
C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.7
± 0.2
|
| 1699 |
VLA-UCB-05e51b3f-7_1
|
|
CC(=O)N1CC[NH+](CC1)CC(=O)N(c2cncc3c2cccc3)C(=O)[C@H]4CCOc5c4cc(cc5)Cl |
−5.7
± 0.6
|
| 1700 |
EN300-260658_1_1 |
|
CC(=O)NC[C@@H]1CCN(C1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.7
± 0.3
|