| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 701 |
EN300-19700_2_1 |
|
COC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.0
± 0.2
|
| 702 |
EN300-19700_2_1 |
|
COC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.0
± 0.2
|
| 703 |
EN300-19700_2_1 |
|
COC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.0
± 0.2
|
| 704 |
EN300-6472847_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NC5CN(C5)C(=O)N |
−9.0
± 0.3
|
| 705 |
EN300-63872_3_1 |
|
Cn1cc(cn1)CC(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.0
± 0.3
|
| 706 |
EN300-203293_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@@H]5CNC(=O)O5 |
−9.0
± 0.5
|
| 707 |
EN300-117059_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NC5(CC5)CO |
−9.0
± 0.3
|
| 708 |
EN300-96886_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5C[C@@H](C[C@@H](C5)O)O |
−9.0
± 0.3
|
| 709 |
EN300-01527_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)NC[C@H]5CCCO5 |
−9.0
± 0.4
|
| 710 |
EN300-761618_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)Nc5cccnn5 |
−9.0
± 0.2
|
| 711 |
EN300-19507_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(F)F |
−9.0
± 0.2
|
| 712 |
EN300-52768_1_2 |
|
CCCS(=O)(=O)[C@H](C)C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.0
± 0.5
|
| 713 |
EN300-378316_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5nnc6n5cc[nH]c6=O |
−9.0
± 0.3
|
| 714 |
EN300-114133_3_2 |
|
CCC(=O)N1CC[C@H](C1)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.0
± 0.5
|
| 715 |
EN300-263153_3_1 |
|
Cn1cc(nn1)C(=O)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.0
± 0.3
|
| 716 |
EN300-17381_1_2 |
|
C[C@H](C(=O)N)O[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.0
± 0.2
|
| 717 |
EN300-17381_1_2 |
|
C[C@H](C(=O)N)O[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.0
± 0.2
|
| 718 |
EN300-17381_1_2 |
|
C[C@H](C(=O)N)O[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.0
± 0.2
|
| 719 |
EN300-172481_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@](C5)(C(=O)N)O |
−9.0
± 0.4
|
| 720 |
EN300-05754_3_1 |
|
C[C@@H](C(=O)N1CCOCC1)OCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.0
± 0.4
|
| 721 |
EN300-6493060_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5C[C@H]6[C@@H]([C@@H]5CO6)O |
−9.0
± 0.2
|
| 722 |
EN300-1241327_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCC(=O)N5CCOCC5 |
−9.0
± 0.3
|
| 723 |
EN300-1241327_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCC(=O)N5CCOCC5 |
−9.0
± 0.3
|
| 724 |
EN300-21258_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCCO |
−9.0
± 0.2
|
| 725 |
EN300-21258_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCCO |
−9.0
± 0.3
|
| 726 |
EN300-7375395_2_1 |
|
CC[C@@H](C(=O)N)NC(=O)CC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.0
± 0.3
|
| 727 |
EN300-185398_1_1 |
|
C[C@@H](C(C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(F)F)O |
−9.0
± 0.2
|
| 728 |
EN300-1915260_2_1 |
|
COC[C@@H](COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−9.0
± 0.4
|
| 729 |
EN300-316216_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CCCn5cncn5 |
−9.0
± 0.4
|
| 730 |
EN300-316216_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CCCn5cncn5 |
−9.0
± 0.4
|
| 731 |
EN300-1715993_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCCn5ccnn5 |
−9.0
± 0.3
|
| 732 |
EN300-1706036_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COC[C@@H]5C(=O)NCCO5 |
−9.0
± 0.4
|
| 733 |
EN300-202757_3_2 |
|
C[C@H](CC(=O)N)C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.0
± 0.5
|
| 734 |
EN300-633533_3_1 |
|
CS(=O)(=O)[C@@H]1C[C@]1(COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C#N |
−9.0
± 0.5
|
| 735 |
DAR-DIA-0d514e7d-15_1
|
|
C[C@H]1COc2c(cc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)c5cc(ccc5F)F |
−9.0
± 0.2
|
| 736 |
EN300-185378_2_1 |
|
C[C@@H](COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−9.0
± 0.3
|
| 737 |
EN300-1253122_2_1 |
|
CCN(C)C(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.0
± 0.3
|
| 738 |
EN300-1253122_2_1 |
|
CCN(C)C(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.0
± 0.3
|
| 739 |
EN300-1608992_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@](C5)(C#N)C(=O)N |
−9.0
± 0.2
|
| 740 |
EN300-22879_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)N5CCCC[C@@H]5C(=O)N |
−8.9
± 0.3
|
| 741 |
EN300-1425608_1_4 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5C[C@H]([C@H](C5)CO)CCO |
−8.9
± 0.4
|
| 742 |
BEN-DND-c852c98b-4_1
|
|
c1cc2cncc(c2cc1O)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.94
± 0.06
|
| 743 |
EN300-1296824_1_1 |
|
C[C@@](CC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(COC)O |
−8.9
± 0.4
|
| 744 |
BEN-DND-c852c98b-1_1
|
|
c1cc2cncc(c2cc1C#N)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.94
± 0.06
|
| 745 |
EN300-332601_3_1 |
|
CC[C@@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NC(=O)C |
−8.9
± 0.3
|
| 746 |
EN300-221518_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCCCO |
−8.9
± 0.2
|
| 747 |
EN300-221518_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCCCO |
−8.9
± 0.2
|
| 748 |
EN300-221518_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCCCO |
−8.9
± 0.2
|
| 749 |
EN300-37195_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)N[C@H]5CCCCNC5=O |
−8.9
± 0.2
|
| 750 |
EN300-48902_2_2 |
|
CNC(=O)[C@H]1CCCN1C(=O)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.9
± 0.4
|
| 751 |
EN300-268198_1_1 |
|
C[C@@H](CC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NC(=O)N |
−8.9
± 0.2
|
| 752 |
EN300-01527_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC(=O)NC[C@@H]5CCCO5 |
−8.9
± 0.4
|
| 753 |
EN300-97758_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CCF |
−8.9
± 0.2
|
| 754 |
EN300-211482_4_2 |
|
C[C@H](C(=O)NC)OCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.9
± 0.3
|
| 755 |
EN300-211482_4_2 |
|
C[C@H](C(=O)NC)OCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.9
± 0.3
|
| 756 |
EN300-222145_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CNC(=O)N5 |
−8.9
± 0.2
|
| 757 |
EN300-222969_4_2 |
|
CN1C[C@H](OC1=O)COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.9
± 0.5
|
| 758 |
PET-UNK-29afea89-2_1
|
|
CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.9
± 0.1
|
| 759 |
EDJ-MED-e4b030d8-13_1
|
|
C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.91
± 0.08
|
| 760 |
EN300-52768_1_1 |
|
CCCS(=O)(=O)[C@@H](C)C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.9
± 0.5
|
| 761 |
EN300-248786_3_1 |
|
C[NH+](C)C1(CC1)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.9
± 0.4
|
| 762 |
EN300-259062_1_2 |
|
CNC(=O)C[C@]1(CCCN(C1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−8.9
± 0.3
|
| 763 |
EN300-7089802_1_1 |
|
C[C@@H]([C@@H](C)O)C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.9
± 0.3
|
| 764 |
EN300-1988306_2_1 |
|
CS(=O)(=O)CCC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.9
± 0.3
|
| 765 |
EN300-6497863_3_1 |
|
C[C@@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)OCC[NH+](C)C |
−8.9
± 0.7
|
| 766 |
EN300-19709_2_1 |
|
CC[C@@H](CO)NC(=O)CC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.9
± 0.3
|
| 767 |
EN300-17184_2_1 |
|
C=CCNC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.9
± 0.2
|
| 768 |
EN300-41473_3_2 |
|
C[C@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)[NH+]5CCOCC5 |
−8.9
± 0.4
|
| 769 |
EN300-22880_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)N5CCC[C@@H](C5)C(=O)N |
−8.9
± 0.5
|
| 770 |
EN300-1600517_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@H](CO)F |
−8.9
± 0.3
|
| 771 |
EN300-305282_3_2 |
|
COC[C@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)OC |
−8.9
± 0.4
|
| 772 |
ADA-UCB-dc2b944c-16_1
|
|
CC1(C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4)C |
−8.9
± 0.1
|
| 773 |
EN300-1911992_4_4 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@H]([C@H]5CCOC5)O |
−8.9
± 0.4
|
| 774 |
EN300-203306_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC(CC5)(C(=O)N)O |
−8.9
± 0.4
|
| 775 |
DAR-DIA-23e5a6a0-4_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@H]5CC6(CC6)C[NH2+]5)Cl |
−8.9
± 0.4
|
| 776 |
EN300-28106_2_2 |
|
C[C@H](C(=O)N1CCN(CC1)C(=O)C)OC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.9
± 0.4
|
| 777 |
EN300-14458_4_2 |
|
C[C@H](C(=O)N(C)C)OCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.8
± 0.3
|
| 778 |
EN300-251396_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@@](C5)(CO)O |
−8.8
± 0.4
|
| 779 |
EN300-120586_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)NCC(F)F |
−8.8
± 0.3
|
| 780 |
EN300-861925_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)O[C@@H](CO)F |
−8.8
± 0.3
|
| 781 |
EN300-103187_2_1 |
|
CCOCCNC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.8
± 0.3
|
| 782 |
EN300-7435544_1_2 |
|
CC(C)([C@H]1CN(CCO1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−8.8
± 0.3
|
| 783 |
EN300-33553_1_1 |
|
Cc1c(c(=O)[nH]cn1)CCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.8
± 0.3
|
| 784 |
EN300-7463171_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCCS(=O)(=O)CCO |
−8.8
± 0.7
|
| 785 |
EN300-343103_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5[nH]c(=O)c6c(n5)CCOC6 |
−8.8
± 0.2
|
| 786 |
EN300-14458_2_2 |
|
C[C@H](C(=O)N(C)C)OC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.8
± 0.3
|
| 787 |
EN300-7355737_1_1 |
|
Cn1cc(c(n1)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)N |
−8.8
± 0.3
|
| 788 |
EN300-861925_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CO[C@H](CO)F |
−8.8
± 0.3
|
| 789 |
EN300-6473273_3_1 |
|
Cn1c(ccn1)[C@@H](C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−8.8
± 0.4
|
| 790 |
EN300-6473273_3_1 |
|
Cn1c(ccn1)[C@@H](C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−8.8
± 0.4
|
| 791 |
EN300-1706036_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@@H]5C(=O)NCCO5 |
−8.8
± 0.3
|
| 792 |
EN300-91905_1_1 |
|
C[C@@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−8.8
± 0.2
|
| 793 |
EN300-203293_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COC[C@H]5CNC(=O)O5 |
−8.8
± 0.3
|
| 794 |
EN300-103144_2_1 |
|
CSCC[C@@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−8.8
± 0.3
|
| 795 |
EN300-190283_3_2 |
|
Cn1cncc1[C@H](C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−8.8
± 0.5
|
| 796 |
EN300-185378_2_2 |
|
C[C@H](COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−8.8
± 0.3
|
| 797 |
EN300-245036_2_1 |
|
C[C@H]1[C@@H](CCN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−8.8
± 0.3
|
| 798 |
EN300-246248_4_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@H]5CCNC5=O |
−8.8
± 0.5
|
| 799 |
EN300-1911992_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@@H]([C@@H]5CCOC5)O |
−8.8
± 0.3
|
| 800 |
EN300-25735_1_1 |
|
Cc1c(c(=O)[nH]c(=O)[nH]1)CCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.8
± 0.3
|