Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
2601 |
EDJ-MED-015fb6b4-3_1
|
|
CNC(=O)CN1C[C@@H](c2cc(c(cc2C1=O)F)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.3
± 0.3
|
2602 |
MAT-POS-c7771779-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CC(=O)Nc4c3cc(cc4)Cl)O |
−6.32
± 0.10
|
2603 |
MAT-POS-afd4d4fd-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(n3)Cl |
−6.32
± 0.09
|
2604 |
MIC-UNK-bcd487e9-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)N(CC3CCCC3)c4cccc(c4)Cl |
−6.3
± 0.4
|
2605 |
JOH-UNI-6fede743-2_1
|
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C(F)F |
−6.3
± 0.4
|
2606 |
ALP-UNI-dbb9503d-2_1
|
|
CO[C@@]1(CCCN(C1=O)c2cncc3c2cccc3)c4cccc(c4)Cl |
−6.3
± 0.2
|
2607 |
MAT-POS-61f37a1a-1_2
|
|
CC(C)(C)OC(=O)N[C@H](CCO)C[NH2+]C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.32
± 0.09
|
2608 |
ALP-POS-67d5babe-1_12
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC[N@H+]5CC[C@@H]6CS(=O)(=O)C[C@H]6C5 |
−6.3
± 0.2
|
2609 |
MAT-POS-4223bc15-28_2
|
|
COCC[N@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−6.32
± 0.10
|
2610 |
KAD-UNI-877d7bed-15_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OCC(=O)Nc5cnccn5)Cl |
−6.3
± 0.2
|
2611 |
EDJ-MED-923a35c2-3_4
|
|
C[C@]1(C[N@](Cc2c1cc(c(c2)F)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C |
−6.32
± 0.09
|
2612 |
PET-UNK-d61f3ea6-2_1
|
|
CC(C)(C)S(=O)(=O)[N@@]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−6.3
± 0.2
|
2613 |
EDG-MED-971238d3-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCO |
−6.3
± 0.4
|
2614 |
ALP-UNI-8e43a71e-5_12
|
|
C[C@H]1C[N@](CC[C@@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−6.31
± 0.10
|
2615 |
EDG-MED-ba1ac7b9-18_2
|
|
C[C@H]1Cn2c(ccn2)CN1C(=O)C[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−6.31
± 0.06
|
2616 |
EDG-MED-90036822-86_1
|
|
CC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.3
± 0.3
|
2617 |
PET-UNK-162c14b2-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@](Cc4c3cc(cc4)Cl)CC#N |
−6.3
± 0.2
|
2618 |
MAT-POS-24589f88-15_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5ccc(cc5)N6CCNC(=O)C6 |
−6.31
± 0.09
|
2619 |
KAD-UNI-cb0f2bbc-19_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5cc6c(nc5)OCC(=O)N6 |
−6.3
± 0.2
|
2620 |
LON-WEI-5e7d1b3e-31_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccsc3 |
−6.3
± 0.4
|
2621 |
MAT-POS-fce787c2-11_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](CO)c3ccc(c(c3)Cl)Cl |
−6.31
± 0.09
|
2622 |
PET-UNK-03fd2068-2_1
|
|
c1cc2c(cc1F)cncc2NC(=O)[C@@H]3CCOc4c3cc(c(c4)F)Cl |
−6.3
± 0.3
|
2623 |
MAT-POS-ec6d90b7-4_1
|
|
CO[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)F |
−6.30
± 0.10
|
2624 |
EDG-MED-ba1ac7b9-17_2
|
|
Cn1ccnc1CN(C2CC2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−6.30
± 0.06
|
2625 |
ALP-POS-347519b5-1_17
|
|
CS(=O)(=O)[N@@]1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2[C@@H](C1)C(=O)Nc4cncc5c4cccc5 |
−6.30
± 0.07
|
2626 |
ALP-UNI-3496895b-9_2
|
|
C[N@@](C1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−6.3
± 0.3
|
2627 |
MIC-UNK-a28eba03-1_2
|
|
CC1(CN(CC[N@H+]1C)C(=O)Cc2cncc3c2cccc3)C |
−6.3
± 0.5
|
2628 |
MAT-POS-9db1e783-3_1
|
|
COC(=O)/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−6.29
± 0.09
|
2629 |
MAT-POS-281d2ee9-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)c4n[n-]nn4 |
−6.29
± 0.10
|
2630 |
JOH-UNI-3fc3434e-7_1
|
|
CN(c1cncc2c1cccc2)C(=O)[C@@H](CC#N)c3cccc(c3)Cl |
−6.3
± 0.5
|
2631 |
MAT-POS-11ebe265-1_1
|
|
c1cc2cncc(c2cc1F)N3C(=O)[C@@]4(c5cc(ccc5NC4=O)Cl)NC3=O |
−6.3
± 0.2
|
2632 |
ALP-POS-6d96567b-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3ccc(c4)Cl)C[NH2+]Cc5c[nH]c(=O)[nH]c5=O |
−6.3
± 0.5
|
2633 |
RAL-THA-05e671eb-2_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(c(c4)Cl)Cl |
−6.3
± 0.4
|
2634 |
KAD-UNI-b13decd3-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5ccc(c(c5)F)S(=O)(=O)N |
−6.3
± 0.1
|
2635 |
RAL-THA-e002e396-13_2
|
|
c1ccc(cc1)OC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.3
± 0.2
|
2636 |
KAD-UNI-8a629cb0-41_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)C5(CCS(=O)(=O)CC5)C#N |
−6.3
± 0.5
|
2637 |
MAK-UNK-c749d764-21_1
|
|
CCCCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F |
−6.3
± 0.5
|
2638 |
EDG-MED-ba1ac7b9-14_6
|
|
C[N@]1CCN(C[C@@H]1C#N)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.3
± 0.3
|
2639 |
MIC-UNK-89b52b17-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]34c5cc(ccc5OC[C@@H]3OCO4)Cl |
−6.3
± 0.2
|
2640 |
EDJ-MED-1981ceba-5_4
|
|
C[NH+]1CCN(CC1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl |
−6.3
± 0.3
|
2641 |
MIC-UNK-06e5f114-4_3
|
|
CS(=O)(=O)[N@@]1CC[C@H](C1)[NH2+]Cc2ccc(cc2CC(=O)Nc3cncc4c3cccc4)Cl |
−6.3
± 0.4
|
2642 |
MAK-UNK-c749d764-19_3
|
|
c1ccc2c(c1)cncc2N(C[NH3+])C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F |
−6.3
± 0.4
|
2643 |
LON-WEI-5e7d1b3e-54_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCC(CC3)Cc4ccccc4 |
−6.3
± 0.3
|
2644 |
MIC-UNK-ea4eb352-5_2
|
|
CO[C@]1(CCS(=O)(=O)c2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.3
± 0.2
|
2645 |
RAL-THA-2d450e86-37_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3ccccc3F |
−6.28
± 0.10
|
2646 |
MAT-POS-24589f88-3_1
|
|
CS(=O)(=O)[N@@]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−6.28
± 0.10
|
2647 |
EDJ-MED-1b5395f9-4_3
|
|
CS(=O)(=O)[N@@]1Cc2cc(c(cc2[C@H](C1)C(=O)Nc3cncc4c3cc(cc4)F)Cl)Cl |
−6.3
± 0.3
|
2648 |
MIC-UNK-5a93dd5f-5_4
|
|
CC(=O)N[C@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.3
± 0.1
|
2649 |
MAK-UNK-c749d764-31_2
|
|
CC/C=C(/c1cncc2c1cccc2)\C(=O)C[C@H]3CCC[C@@H]([C@@H]3O)C(F)F |
−6.3
± 0.4
|
2650 |
ALF-EVA-650655fc-4_3
|
|
C[N@@H+]1CC[C@H](C1)CCN(c2cc(cc(c2)Cl)O[C@@H]3CC(=O)N3)C(=O)Nc4cncc5c4cccc5 |
−6.27
± 0.09
|
2651 |
EDJ-MED-4c7486ba-1_1
|
|
C[NH+](C)CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.3
± 0.4
|
2652 |
EDG-MED-4c68219f-18_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)N5CCC(CC5)C(=O)[O-] |
−6.3
± 0.6
|
2653 |
PET-UNK-1320d94d-15_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3ccc(c(c3)Cl)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCC5 |
−6.3
± 0.3
|
2654 |
EDJ-MED-670ad2ee-8_2
|
|
CN(C)S(=O)(=O)[N@]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cc(cc4)F)Cl |
−6.3
± 0.1
|
2655 |
MAK-UNK-c749d764-28_6
|
|
c1ccc2c(c1)cncc2N(C=O)C(=O)C[C@H]3CCC[C@@H]([C@H]3O)C(F)F |
−6.3
± 0.3
|
2656 |
EDJ-MED-841e0cf0-6_4
|
|
CN(C)S(=O)(=O)[N@]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cc(cc4)F)Cl |
−6.3
± 0.2
|
2657 |
EDJ-MED-ee07cf00-6_3
|
|
Cn1cc(cn1)C2=NO[C@@H](C2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.27
± 0.07
|
2658 |
MAT-POS-4223bc15-11_11
|
|
C[C@@H]1CC[N@](C1)S(=O)(=O)[N@@]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl |
−6.27
± 0.10
|
2659 |
MAT-POS-932d1078-5_1
|
|
COC[C@]1(CCOc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.27
± 0.10
|
2660 |
MAT-POS-24589f88-9_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5ccc(c(c5)F)S(=O)(=O)N |
−6.26
± 0.09
|
2661 |
DAR-DIA-5ff57136-16_1
|
|
C[C@@H](C#C)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−6.3
± 0.3
|
2662 |
RAL-THA-1d44ff04-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C(=O)N |
−6.3
± 0.4
|
2663 |
BEN-DND-d1eb1f41-18_1
|
|
c1ccc2c(c1)cncc2NC(=S)[C@@H]3CCOc4c3cc(c(c4)F)Cl |
−6.3
± 0.4
|
2664 |
RAL-THA-8416115c-4_4
|
|
CCCN1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.3
± 0.5
|
2665 |
BEN-DND-a7517465-3_1
|
|
c1cc2cncc(c2c(c1)Cl)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−6.3
± 0.3
|
2666 |
RAL-THA-8416115c-13_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5[nH]ncn5 |
−6.26
± 0.09
|
2667 |
EDJ-MED-4c7486ba-11_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cn[nH]c5S(=O)(=O)N |
−6.3
± 0.4
|
2668 |
MAT-POS-d8472c4f-3_1
|
|
CO[C@@]1(CCNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.3
± 0.2
|
2669 |
EDJ-MED-009f762b-1_1
|
|
Cn1ccc(n1)C[N@@H+]2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cc(cc5)F)Cl |
−6.3
± 0.2
|
2670 |
ALP-POS-fe871b40-10_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(c(c4)F)Cl |
−6.3
± 0.1
|
2671 |
EDJ-MED-1981ceba-2_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)N5CCC5 |
−6.3
± 0.3
|
2672 |
EDJ-MED-f893e2a1-8_1
|
|
CC[NH2+]C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.3
± 0.2
|
2673 |
EDJ-MED-7320d5d2-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)O[C@@H]4CC(=O)N4 |
−6.3
± 0.2
|
2674 |
VLA-UNK-3a43cd95-2_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(COc5c4cc(c(c5)F)Cl)NC3=O |
−6.3
± 0.2
|
2675 |
MAT-POS-5f1400cf-1_2
|
|
Cn1cc(cn1)N2CC[C@@H](C2)C[NH2+]C[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−6.25
± 0.10
|
2676 |
MAK-UNK-c749d764-26_1
|
|
c1ccc2c(c1)cncc2NC(=O)C[C@@H]3CCCC[C@@H]([C@@H]3O)Cl |
−6.3
± 0.6
|
2677 |
MAT-POS-24589f88-11_8
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CC[C@H](O5)C(=O)N6CCCC6 |
−6.25
± 0.09
|
2678 |
ED_-GRI-5b13fbe2-66_1
|
|
C[N@@H+]1CCO[C@@H](C1)c2ncc(cn2)CO[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−6.3
± 0.4
|
2679 |
ALP-POS-93b3621f-3_2
|
|
CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)C(F)(F)F |
−6.2
± 0.2
|
2680 |
MAK-UNK-c749d764-26_2
|
|
c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCCC[C@@H]([C@@H]3O)Cl |
−6.2
± 0.4
|
2681 |
ALP-UNI-8e43a71e-15_16
|
|
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 |
−6.2
± 0.4
|
2682 |
ROB-UNI-611831f5-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCNc4c3cc(cn4)Cl |
−6.2
± 0.1
|
2683 |
EDG-MED-90036822-81_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H](CC5C[NH2+]C5)F |
−6.2
± 0.4
|
2684 |
VLA-UNK-9a7dc93f-7_2
|
|
CO[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−6.2
± 0.2
|
2685 |
ALP-UNI-3735e77e-1_1
|
|
c1ccc2c(c1)cncc2N3CCC[C@@H](C3=O)c4ccc(c(c4)Cl)Cl |
−6.25
± 0.10
|
2686 |
MAT-POS-4223bc15-32_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)c5[nH]ccn5 |
−6.2
± 0.2
|
2687 |
PET-UNK-9b23ef84-12_1
|
|
CO[C@]1(CN(Cc2c1cc(cc2)Cl)c3ncon3)C(=O)Nc4cncc5c4cccc5 |
−6.2
± 0.2
|
2688 |
RAL-THA-8416115c-1_3
|
|
c1ccc(cc1)CN2CC[C@H](c3c2ccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.25
± 0.10
|
2689 |
EDG-MED-5d232de5-8_1
|
|
c1ccc2c(c1)cncc2N3CC[C@H](C3=O)c4cccc(c4)Cl |
−6.24
± 0.10
|
2690 |
VLA-UCB-05e51b3f-13_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CCC5CCCCC5 |
−6.2
± 0.2
|
2691 |
DAR-DIA-0587064e-14_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(cc4OCC5CC5)Cl |
−6.24
± 0.07
|
2692 |
ALP-POS-f1807566-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CNC(=O)c4c3cc(cc4F)F |
−6.2
± 0.2
|
2693 |
ALP-POS-f1807566-3_1
|
|
CO[C@@]1(CNC(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.2
± 0.3
|
2694 |
ALP-UNI-8e43a71e-7_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCN(CC5)CCC#N |
−6.24
± 0.10
|
2695 |
MAK-UNK-c749d764-12_8
|
|
c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCC[C@H]([C@H]3O)Cl |
−6.2
± 0.4
|
2696 |
ALP-POS-347519b5-2_40
|
|
CO[C@]1(C[N@](C[C@H]2[C@@H]1[C@@H]3CC[C@H]2C3)S(=O)(=O)C)C(=O)Nc4cncc5c4cccc5 |
−6.2
± 0.3
|
2697 |
RAL-THA-4aa06b95-6_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)CCO |
−6.2
± 0.3
|
2698 |
ALP-UNI-8e43a71e-10_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCN(CC5)CC(CO)(F)F |
−6.24
± 0.09
|
2699 |
MAK-UNK-c749d764-20_7
|
|
CCCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@H]3O)C(F)F |
−6.2
± 0.2
|
2700 |
EDG-MED-10fcb19e-4_2
|
|
CNS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)O |
−6.2
± 0.3
|