Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
2701 |
EN300-74965_1_1 |
|
Cc1c2c(=O)cc([nH]c2n(n1)C)C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−10.4
± 0.3
|
2702 |
EN300-1087187_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5C[C@@H]6CCC(=O)N[C@@H]6C5 |
−10.4
± 0.3
|
2703 |
EN300-19342_1_1 |
|
CN(CCO)C(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.4
± 0.3
|
2704 |
EN300-264184_1_1 |
|
CCn1c(c[nH]c1=O)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.3
|
2705 |
ADA-UCB-dc2b944c-16_1
|
|
CC1(C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4)C |
−10.4
± 0.1
|
2706 |
EN300-1703852_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)C[C@H]5COC(=O)N5 |
−10.4
± 0.2
|
2707 |
EN300-80241_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCO[C@H](C5)Cn6cncn6 |
−10.4
± 0.4
|
2708 |
EN300-297144_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N[C@H](CCO)CO |
−10.4
± 0.2
|
2709 |
EN300-1659582_1_1 |
|
C#CCNC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.4
± 0.2
|
2710 |
EN300-1659582_1_1 |
|
C#CCNC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.4
± 0.2
|
2711 |
EN300-1659582_1_1 |
|
C#CCNC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.4
± 0.2
|
2712 |
EN300-201553_1_1 |
|
Cn1cc(cn1)OCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.3
|
2713 |
EN300-201553_1_1 |
|
Cn1cc(cn1)OCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.3
|
2714 |
EN300-77359_3_1 |
|
C[C@@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)OCCOC |
−10.4
± 0.3
|
2715 |
EN300-7464289_1_1 |
|
C[C@@](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(C(=O)OC)F |
−10.4
± 0.2
|
2716 |
EN300-1262640_4_1 |
|
CC(C)NC(=O)C(=O)NCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.4
± 0.3
|
2717 |
EN300-1703718_1_1 |
|
CC(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−10.4
± 0.4
|
2718 |
EN300-72896_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5CCC(=O)N5 |
−10.4
± 0.2
|
2719 |
EN300-197715_4_1 |
|
Cc1nnnn1CCCOCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.4
|
2720 |
EN300-246992_3_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C[C@H]5CCC(=O)NC5 |
−10.4
± 0.3
|
2721 |
EN300-682529_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)NC[C@]5(CCOC5)CO |
−10.4
± 0.3
|
2722 |
EN300-31148_3_1 |
|
CCC(=O)N[C@@H](C)C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.4
± 0.3
|
2723 |
EN300-226314_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)[C@@H]5CCS(=O)(=O)C5 |
−10.4
± 0.3
|
2724 |
EN300-55250_4_1 |
|
COCCOCCC(=O)NCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.4
± 0.4
|
2725 |
EN300-314890_1_1 |
|
CN(C)C(=O)[C@@H]1CC[C@@H](O1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.3
|
2726 |
EN300-10397_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)CNC(=O)N |
−10.4
± 0.2
|
2727 |
EN300-120414_1_4 |
|
C[C@H]1CN2CCN1C[C@H]2C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−10.4
± 0.4
|
2728 |
EN300-7471076_1_2 |
|
C[C@H]1[C@@H](CN1C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−10.4
± 0.3
|
2729 |
EN300-206282_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC(C5)C#N |
−10.4
± 0.2
|
2730 |
EN300-185398_2_2 |
|
C[C@H](C(C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(F)F)O |
−10.4
± 0.2
|
2731 |
EN300-118045_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cnc([nH]c5=O)C6CC6 |
−10.4
± 0.3
|
2732 |
EN300-185751_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)Cc5cncnc5 |
−10.4
± 0.3
|
2733 |
EN300-185751_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)Cc5cncnc5 |
−10.4
± 0.3
|
2734 |
EN300-34636_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cccc(=O)[nH]5 |
−10.4
± 0.2
|
2735 |
EN300-741926_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]([C@@H](C5)F)O |
−10.4
± 0.3
|
2736 |
EN300-43206_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)CN5CCCS5(=O)=O |
−10.4
± 0.3
|
2737 |
EN300-1716006_1_1 |
|
CN(Cc1[nH]c(=O)[nH]n1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.3
|
2738 |
EN300-194442_1_1 |
|
C[C@@]1(CCN(C1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C(=O)N |
−10.4
± 0.3
|
2739 |
EN300-393334_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)NC5CC(C5)CC(=O)N |
−10.4
± 0.3
|
2740 |
JOH-SUS-a69c159d-2_1
|
|
c1ccc2c(c1)c(cnc2F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−10.42
± 0.05
|
2741 |
EN300-344121_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@H]5CCC[C@H]5O |
−10.4
± 0.3
|
2742 |
EN300-141224_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCn6c(ncn6)C5 |
−10.4
± 0.3
|
2743 |
EN300-7436306_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCC5=NO[C@H]6[C@@H]5COC6 |
−10.4
± 0.3
|
2744 |
EN300-98648_1_1 |
|
CN1CC[C@@H](C1=O)O[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.3
|
2745 |
EN300-98648_1_1 |
|
CN1CC[C@@H](C1=O)O[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.3
|
2746 |
EN300-82179_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)CC(=O)N |
−10.4
± 0.3
|
2747 |
EN300-87334_3_1 |
|
Cn1c(ncn1)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.3
|
2748 |
EN300-1718675_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)c5cnnn5C6CC6 |
−10.4
± 0.3
|
2749 |
EN300-31186_4_1 |
|
CCC(=O)NCCC(=O)NCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.4
± 0.3
|
2750 |
EN300-261596_2_1 |
|
C=CCn1cc(nn1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.3
|
2751 |
EN300-761618_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)Nc5cccnn5 |
−10.4
± 0.3
|
2752 |
EN300-6953121_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5C[C@H]5F |
−10.4
± 0.2
|
2753 |
EN300-7355519_3_7 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C[C@@H]5C[C@H]6[C@H](O5)CCO6 |
−10.4
± 0.4
|
2754 |
EN300-171215_1_1 |
|
C[C@@H]1CS(=O)(=O)CCN1C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.3
|
2755 |
EN300-171215_1_1 |
|
C[C@@H]1CS(=O)(=O)CCN1C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.3
|
2756 |
EN300-202757_3_2 |
|
C[C@H](CC(=O)N)C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.4
± 0.3
|
2757 |
EN300-103144_3_1 |
|
CSCC[C@@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−10.4
± 0.4
|
2758 |
EN300-20160_1_1 |
|
C[C@@H](CNC(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−10.4
± 0.2
|
2759 |
EN300-31970_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)Cc5ccc(cc5)n6cnnn6 |
−10.4
± 0.3
|
2760 |
EN300-321053_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N[C@@H]5CCOC[C@@H]5O |
−10.4
± 0.3
|
2761 |
EN300-80522_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COC[C@H]5CCOC5 |
−10.4
± 0.3
|
2762 |
EN300-7538678_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5ccc(=O)n6c5COCC6 |
−10.4
± 0.3
|
2763 |
EN300-207765_1_1 |
|
CN1[C@@H](CCC1=O)CC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.3
|
2764 |
EN300-66770_3_1 |
|
CNC(=O)C1(CC1)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.3
|
2765 |
EN300-20375_4_1 |
|
COCCOCC(=O)NCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.4
± 0.3
|
2766 |
EN300-1725538_3_1 |
|
Cn1cc(nc1)C[C@@H](C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−10.4
± 0.3
|
2767 |
EN300-2972220_2_1 |
|
CC(C)[C@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NC(=O)N |
−10.4
± 0.3
|
2768 |
EN300-233678_1_3 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]([C@H](C5)CO)O |
−10.4
± 0.3
|
2769 |
EN300-1664865_1_2 |
|
Cn1c2c(nn1)CCC[C@H]2C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−10.4
± 0.3
|
2770 |
EN300-1273016_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H]5CCCc6n5ncn6 |
−10.4
± 0.2
|
2771 |
EN300-143449_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCNC(=O)CCCN(=O)=O |
−10.4
± 0.3
|
2772 |
EN300-359750_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@@H]5CCC(=O)O5 |
−10.4
± 0.3
|
2773 |
EN300-1265949_3_2 |
|
C[C@H](C(=O)N1CCS(=O)(=O)CC1)OCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.4
|
2774 |
EN300-316216_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)CCCn5cncn5 |
−10.4
± 0.3
|
2775 |
EN300-316216_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)CCCn5cncn5 |
−10.4
± 0.3
|
2776 |
EN300-366974_1_1 |
|
CN(CCS(=O)(=O)N)C(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.4
± 0.3
|
2777 |
EN300-16582_3_1 |
|
CC(C)[C@@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NC(=O)C |
−10.4
± 0.4
|
2778 |
EN300-120282_4_1 |
|
Cn1cc(nn1)COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.3
|
2779 |
EN300-95094_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCNC(=O)C5CSC5 |
−10.4
± 0.2
|
2780 |
EN300-1241327_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)N5CCOCC5 |
−10.4
± 0.3
|
2781 |
EN300-1241327_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)N5CCOCC5 |
−10.4
± 0.3
|
2782 |
EN300-09239_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cccc(c5)n6cnnn6 |
−10.4
± 0.3
|
2783 |
EN300-96175_3_1 |
|
CC(C)(C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)N5CCOC5=O |
−10.4
± 0.6
|
2784 |
EN300-184355_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)NC[C@H](C(=O)N)O |
−10.4
± 0.4
|
2785 |
EN300-71558_1_1 |
|
COC(=O)NCCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.4
± 0.2
|
2786 |
JAG-UCB-706446eb-5_2
|
|
COCCN([C@H]1CCCOC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.3
|
2787 |
EN300-51257_2_1 |
|
C[C@@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)OC |
−10.4
± 0.2
|
2788 |
EN300-154912_1_1 |
|
COc1nccc(n1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.2
|
2789 |
EN300-86732_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CCNC(=O)[C@@H]5CCCO5 |
−10.4
± 0.3
|
2790 |
EN300-148421_4_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCNC(=O)[C@]5(CCOC5)O |
−10.4
± 0.5
|
2791 |
EN300-35450_1_1 |
|
CC(C)N(CC(=O)N)C(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.4
± 0.3
|
2792 |
EN300-35450_1_1 |
|
CC(C)N(CC(=O)N)C(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.4
± 0.3
|
2793 |
EN300-310888_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5nnc6n5CCOCC6 |
−10.4
± 0.2
|
2794 |
EN300-7438088_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5C[C@@H]6CS(=O)(=O)C[C@@H]6C5 |
−10.4
± 0.4
|
2795 |
EN300-384241_1_1 |
|
Cc1[nH]c(nn1)C2CN(C2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−10.4
± 0.3
|
2796 |
EN300-132615_2_2 |
|
C[C@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)S(=O)(=O)N |
−10.4
± 0.4
|
2797 |
MAK-UNK-8be7dca9-5_1
|
|
c1cc2c(cc1CN)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−10.39
± 0.09
|
2798 |
DAR-DIA-5ff57136-14_1
|
|
CC(C)(C#C)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−10.4
± 0.2
|
2799 |
EN300-1709295_1_1 |
|
Cc1cnc(cn1)CC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.3
|
2800 |
EN300-7423123_3_1 |
|
Cc1nc(n(n1)CC(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C |
−10.4
± 0.4
|