| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 801 |
EN300-175186_2_2 |
|
C[C@H](CO)OC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.8
± 0.3
|
| 802 |
EN300-11300_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCc5cc(=O)[nH]c(=O)[nH]5 |
−8.8
± 0.4
|
| 803 |
EN300-48902_1_1 |
|
CNC(=O)[C@@H]1CCCN1C(=O)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.8
± 0.3
|
| 804 |
EN300-45485_3_1 |
|
CS(=O)(=O)NCCCOCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.8
± 0.4
|
| 805 |
EN300-48902_1_2 |
|
CNC(=O)[C@H]1CCCN1C(=O)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.8
± 0.3
|
| 806 |
EN300-223741_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C5(CC5)S(=O)(=O)N |
−8.8
± 0.4
|
| 807 |
EN300-14458_1_2 |
|
C[C@H](C(=O)N(C)C)O[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.8
± 0.2
|
| 808 |
EN300-124918_4_1 |
|
Cn1c(=O)[nH]c(n1)COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.8
± 0.4
|
| 809 |
EN300-23129_2_1 |
|
CC(=O)NCCNC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.8
± 0.4
|
| 810 |
EN300-23223_1_1 |
|
CNC(=O)CNC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.8
± 0.3
|
| 811 |
EN300-6486576_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5nnc(o5)N6CCOCC6 |
−8.8
± 0.3
|
| 812 |
EN300-154201_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCOC[C@H]5CO |
−8.8
± 0.3
|
| 813 |
EN300-154201_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCOC[C@H]5CO |
−8.8
± 0.3
|
| 814 |
EN300-7457160_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC5=NO[C@@H](C5)CC6(COC6)O |
−8.8
± 0.3
|
| 815 |
EN300-48902_2_1 |
|
CNC(=O)[C@@H]1CCCN1C(=O)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.8
± 0.4
|
| 816 |
EN300-69162_3_2 |
|
C[C@H](COC)C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.8
± 0.4
|
| 817 |
EN300-2723070_4_2 |
|
C[NH+](C)[C@H]1COC[C@@H]1OCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.8
± 0.5
|
| 818 |
DAR-DIA-0d514e7d-1_1
|
|
C[C@H]1COc2c(cc(cc2OC)Cl)[C@@H]1C(=O)Nc3cncc4c3cccc4 |
−8.8
± 0.1
|
| 819 |
EN300-1706036_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COC[C@H]5C(=O)NCCO5 |
−8.8
± 0.4
|
| 820 |
EN300-1600517_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@@H](CO)F |
−8.8
± 0.5
|
| 821 |
EN300-139167_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@@H]5COCCO5 |
−8.8
± 0.5
|
| 822 |
EN300-139167_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@@H]5COCCO5 |
−8.8
± 0.5
|
| 823 |
EN300-139167_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@@H]5COCCO5 |
−8.8
± 0.5
|
| 824 |
DAR-DIA-23e5a6a0-6_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C[C@H]5CCC6([NH2+]5)CCC6)Cl |
−8.8
± 0.4
|
| 825 |
EN300-05754_2_2 |
|
C[C@H](C(=O)N1CCOCC1)OC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.7
± 0.4
|
| 826 |
EN300-7456499_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCCS(=O)(=O)CCCO |
−8.7
± 0.4
|
| 827 |
EN300-25572_1_1 |
|
C[C@@H]1CN(CCO1)C(=O)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.7
± 0.3
|
| 828 |
EN300-2723070_3_1 |
|
C[NH+](C)[C@@H]1COC[C@@H]1OCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.7
± 0.4
|
| 829 |
EN300-47657_1_1 |
|
C[C@@H](C(=O)N(C)C)NC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.7
± 0.3
|
| 830 |
MAK-UNK-8be7dca9-2_1
|
|
c1cc2c(cc1CC(=O)N)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.73
± 0.08
|
| 831 |
EN300-6736851_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N[C@@H]5C[C@H]6[C@@H]5C[C@@H]([C@@H]6O)O |
−8.7
± 0.3
|
| 832 |
EN300-65839_4_1 |
|
CC[C@@H](C(=O)N)OCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.7
± 0.4
|
| 833 |
DAR-DIA-23e5a6a0-7_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C[C@@H]5CC6([NH2+]5)CCC6)Cl |
−8.7
± 0.3
|
| 834 |
EN300-3451857_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C[C@@H]5CCC(=O)NC5=O |
−8.7
± 0.3
|
| 835 |
EN300-39501_2_1 |
|
COCCS(=O)(=O)CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.7
± 0.4
|
| 836 |
EN300-19542_1_1 |
|
C[C@@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−8.7
± 0.2
|
| 837 |
EN300-23129_3_1 |
|
CC(=O)NCCNC(=O)COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.7
± 0.3
|
| 838 |
EN300-13287_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)Cn5ccc(=O)[nH]c5=O |
−8.7
± 0.3
|
| 839 |
EN300-222969_2_1 |
|
CN1C[C@@H](OC1=O)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.7
± 0.3
|
| 840 |
EN300-88131_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC[C@@H](C5)CO |
−8.7
± 0.3
|
| 841 |
EN300-35592_1_1 |
|
Cn1cc(cc1C(=O)N)C(=O)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.7
± 0.3
|
| 842 |
EN300-05512_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC(=O)N[C@@H]5CCS(=O)(=O)C5 |
−8.7
± 0.4
|
| 843 |
EN300-219330_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCCN5CCOCC5=O |
−8.7
± 0.3
|
| 844 |
EN300-13890_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CS[C@H]5CCS(=O)(=O)C5 |
−8.7
± 0.4
|
| 845 |
EN300-19700_4_1 |
|
COC(=O)COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.7
± 0.3
|
| 846 |
EN300-19700_4_1 |
|
COC(=O)COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.7
± 0.3
|
| 847 |
EN300-19700_4_1 |
|
COC(=O)COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.7
± 0.3
|
| 848 |
EN300-36851_1_1 |
|
C[C@@H]1C[C@@H]1C(=O)NCCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.7
± 0.3
|
| 849 |
EN300-11195_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCC(=O)N5CCC5 |
−8.7
± 0.3
|
| 850 |
EN300-2008120_2_1 |
|
C[C@H]1[C@H](CCN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−8.7
± 0.3
|
| 851 |
EN300-2008120_2_1 |
|
C[C@H]1[C@H](CCN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−8.7
± 0.3
|
| 852 |
EN300-31562_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NCc5c[nH]nc5 |
−8.7
± 0.3
|
| 853 |
EN300-263601_2_1 |
|
COC[C@H]1C[C@H](CN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−8.7
± 0.4
|
| 854 |
BEN-DND-c852c98b-6_1
|
|
c1cc2cncc(c2cc1OC(F)F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.67
± 0.08
|
| 855 |
EN300-1706036_4_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@H]5C(=O)NCCO5 |
−8.7
± 0.3
|
| 856 |
EN300-154693_1_1 |
|
CNC(=O)CCCCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.7
± 0.3
|
| 857 |
EN300-1911992_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@@H]([C@@H]5CCOC5)O |
−8.7
± 0.3
|
| 858 |
EN300-1724771_3_1 |
|
CC(=O)N1CCN(CC1)C(=O)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.7
± 0.5
|
| 859 |
EN300-1724771_3_1 |
|
CC(=O)N1CCN(CC1)C(=O)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.7
± 0.5
|
| 860 |
EN300-25572_4_1 |
|
C[C@@H]1CN(CCO1)C(=O)COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.7
± 0.4
|
| 861 |
EN300-89418_3_2 |
|
C[C@](CO)(C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−8.7
± 0.5
|
| 862 |
EN300-211482_4_1 |
|
C[C@@H](C(=O)NC)OCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.7
± 0.3
|
| 863 |
EN300-211482_4_1 |
|
C[C@@H](C(=O)NC)OCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.7
± 0.3
|
| 864 |
EN300-1253178_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCC(=O)NC5CC5 |
−8.6
± 0.3
|
| 865 |
EN300-1253178_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCC(=O)NC5CC5 |
−8.6
± 0.3
|
| 866 |
EN300-65839_2_2 |
|
CC[C@H](C(=O)N)OC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.6
± 0.3
|
| 867 |
EN300-360157_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C[C@@]5(CCOC5)O |
−8.6
± 0.3
|
| 868 |
EN300-342462_2_1 |
|
C[NH+]1CCC(CC1)NC(=O)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.6
± 0.4
|
| 869 |
EN300-7355737_3_1 |
|
Cn1cc(c(n1)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)N |
−8.6
± 0.4
|
| 870 |
EN300-257790_1_1 |
|
CCC(=O)N1CCN(C1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.6
± 0.3
|
| 871 |
EN300-22879_3_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC(=O)N5CCCC[C@H]5C(=O)N |
−8.6
± 0.5
|
| 872 |
EN300-175186_2_1 |
|
C[C@@H](CO)OC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.6
± 0.2
|
| 873 |
EN300-267469_1_1 |
|
CS(=NC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(=O)C |
−8.6
± 0.3
|
| 874 |
EN300-175186_1_2 |
|
C[C@H](CO)O[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.6
± 0.3
|
| 875 |
EN300-260816_4_2 |
|
CN1CC[C@H](C1=O)COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.6
± 0.4
|
| 876 |
EN300-365281_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5C[C@@H]6CCC[N@@H+]6C[C@@H]5CO |
−8.6
± 0.3
|
| 877 |
EN300-103144_2_2 |
|
CSCC[C@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−8.6
± 0.3
|
| 878 |
ALP-POS-d3acb8cc-1_1
|
|
C[C@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.6
± 0.1
|
| 879 |
EN300-211482_2_2 |
|
C[C@H](C(=O)NC)OC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.6
± 0.3
|
| 880 |
EN300-211482_2_2 |
|
C[C@H](C(=O)NC)OC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.6
± 0.3
|
| 881 |
DAR-DIA-6a508060-10_2
|
|
C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.6
± 0.1
|
| 882 |
EN300-6494158_4_3 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@@H]5C[C@H](CO5)CO |
−8.6
± 0.4
|
| 883 |
EN300-31969_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5CC(=O)N(C5)CC6CC6 |
−8.6
± 0.3
|
| 884 |
EN300-6762327_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H](Cc5ccccn5)O |
−8.6
± 0.3
|
| 885 |
EN300-23318_2_2 |
|
C[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)OC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.6
± 0.4
|
| 886 |
ADA-UCB-dc2b944c-15_1
|
|
CC1(COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)C |
−8.6
± 0.1
|
| 887 |
EN300-02015_4_1 |
|
COCCNC(=O)COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.6
± 0.4
|
| 888 |
EN300-6494158_3_4 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@H]5C[C@H](CO5)CO |
−8.6
± 0.3
|
| 889 |
EN300-14458_3_1 |
|
C[C@@H](C(=O)N(C)C)OCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.6
± 0.3
|
| 890 |
EN300-13499_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CCCCNC(=O)N |
−8.6
± 0.3
|
| 891 |
ADA-UCB-dc2b944c-9_1
|
|
c1ccc2c(c1)cnc(c2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)Br |
−8.6
± 0.1
|
| 892 |
EN300-310888_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCc5nnc6n5CCOCC6 |
−8.6
± 0.4
|
| 893 |
EN300-82539_1_2 |
|
CCOC(=O)C[C@H](CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−8.6
± 0.3
|
| 894 |
EN300-82539_1_2 |
|
CCOC(=O)C[C@H](CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−8.6
± 0.3
|
| 895 |
EN300-10729_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CCNC(=O)N |
−8.6
± 0.3
|
| 896 |
EN300-18064_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CCOCC5 |
−8.6
± 0.3
|
| 897 |
EN300-47657_2_1 |
|
C[C@@H](C(=O)N(C)C)NC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.6
± 0.3
|
| 898 |
DAR-DIA-0d514e7d-3_1
|
|
CC1(COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)C |
−8.6
± 0.1
|
| 899 |
EN300-02067_4_2 |
|
C[C@H](COC)NC(=O)COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.6
± 0.3
|
| 900 |
EN300-216032_2_1 |
|
CC1(COC1)NC(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.6
± 0.3
|