| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 6801 |
EN300-60862_1_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCO[C@@H](C5)C(=O)N |
−6.7
± 0.3
|
| 6802 |
EN300-1071940_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)C[C@@]5(CCCOC5)O |
−6.7
± 0.2
|
| 6803 |
EDG-MED-ba1ac7b9-13_4
|
|
C[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−6.7
± 0.3
|
| 6804 |
EN300-304695_2_2_1 |
|
CN1CCCC[C@H](C1=O)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.7
± 0.3
|
| 6805 |
JOH-UNI-a38a7bdd-1_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)C(F)(F)F |
−6.7
± 0.3
|
| 6806 |
EDG-MED-ba1ac7b9-33_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[NH+](CC5)[C@H]6CCOC6 |
−6.7
± 0.7
|
| 6807 |
ED_-GRI-5b13fbe2-38_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCC[N@H+]5CCn6c(c(cn6)C[NH3+])C5 |
−6.7
± 0.4
|
| 6808 |
EN300-07676_2_1_1 |
|
c1ccc(cc1)CC(=O)NCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.7
± 0.2
|
| 6809 |
MAK-UNK-c749d764-10_6
|
|
CSN(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@H]3O)C(F)F |
−6.7
± 0.4
|
| 6810 |
RAL-THA-05e671eb-10_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(c(c4)F)Cl |
−6.6
± 0.3
|
| 6811 |
RAL-THA-05e671eb-36_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3c(ccc4)C#N |
−6.6
± 0.2
|
| 6812 |
MAT-POS-bb423b95-7_1
|
|
CN(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−6.64
± 0.09
|
| 6813 |
EN300-248618_4_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCNC(=O)CS(=O)(=O)C5CC5 |
−6.6
± 0.4
|
| 6814 |
KAD-UNI-80f122c8-3_6
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]6CS(=O)(=O)C[C@H]6C5 |
−6.6
± 0.4
|
| 6815 |
EDJ-MED-8c98ee63-2_2
|
|
Cn1ccc(n1)C[NH2+]C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.6
± 0.4
|
| 6816 |
RAL-THA-8416115c-3_2
|
|
CCN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.6
± 0.3
|
| 6817 |
EN300-7459545_2_2_1 |
|
CN(C)C[C@](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(C(F)(F)F)O |
−6.6
± 0.4
|
| 6818 |
MAK-UNK-c749d764-15_14
|
|
C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@H]3O)C(F)F)OCC4CCCCC4 |
−6.6
± 0.3
|
| 6819 |
EN300-299390_2_1_4 |
|
COC[C@@H]1[NH2+][NH2+][C@@H](N1)CNC(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.6
± 1.0
|
| 6820 |
RAL-THA-2d450e86-36_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3ccccc3Cl |
−6.6
± 0.3
|
| 6821 |
MAT-POS-8a69d52e-4_3
|
|
C[C@@H]1COc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−6.6
± 0.3
|
| 6822 |
ALP-POS-477dc5b7-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC5CC5 |
−6.64
± 0.09
|
| 6823 |
EN300-7456801_1_1_2 |
|
CC1=N[N@]([C@@H](C1)C(=O)NCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C |
−6.6
± 0.4
|
| 6824 |
EN300-1587757_3_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@H]5CCCNS5(=O)=O |
−6.6
± 0.3
|
| 6825 |
MIC-UNK-cdc2493e-17_1
|
|
CC(=O)N1CCC(CC1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.6
± 0.4
|
| 6826 |
ALP-UNI-4b8a177c-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3c(ccc4O)Cl |
−6.6
± 0.2
|
| 6827 |
MAK-UNK-c749d764-6_1
|
|
C[C@@H](C[NH2+]CCCO)[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−6.6
± 0.5
|
| 6828 |
LON-WEI-5e7d1b3e-59_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)N(Cc3ccco3)C[C@@H]4CCCO4 |
−6.6
± 0.4
|
| 6829 |
DAR-DIA-0d514e7d-32_20
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3[C@H]4C[C@@H]4CO[C@@H]5[C@H]3C=C(C=C5)Cl |
−6.6
± 0.3
|
| 6830 |
EN300-260284_2_1_1 |
|
Cn1c(c[nH]c1=O)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.6
± 0.2
|
| 6831 |
ALP-POS-d3acb8cc-2_1
|
|
C[C@@H]1C[C@@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.6
± 0.2
|
| 6832 |
MIC-UNK-cdc2493e-14_2
|
|
c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)[C@H]4CC[C@@H](C4)[NH+]5CCCCC5 |
−6.6
± 0.5
|
| 6833 |
MIC-UNK-cdc2493e-9_1
|
|
CC(=O)NC1CCC(CC1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.6
± 0.5
|
| 6834 |
EN300-2908024_4_1_1 |
|
CC[C@@](C)(C(=O)N)C(=O)NCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.6
± 0.4
|
| 6835 |
MAT-POS-89e65850-1_1
|
|
CO[C@@]1(CC(=O)Nc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.6
± 0.4
|
| 6836 |
EDJ-MED-d203f206-27_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@H](C5)CNC(=O)N |
−6.6
± 0.3
|
| 6837 |
ALP-POS-5bb456a5-9_2
|
|
CCNC(=O)C[NH+]1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.6
± 0.4
|
| 6838 |
EN300-1707879_1_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CNC(=O)C[C@@]56CCOC6 |
−6.6
± 0.2
|
| 6839 |
EN300-300825_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NC5(CCOCC5)CCO |
−6.6
± 0.3
|
| 6840 |
BEN-DND-c852c98b-6_2
|
|
c1cc2cncc(c2cc1OC(F)F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−6.6
± 0.3
|
| 6841 |
EN300-114526_2_1_1 |
|
Cc1c(c([nH]n1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−6.6
± 0.2
|
| 6842 |
EN300-7457160_2_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COC[C@H]5C[C@@H](ON5)CC6(COC6)O |
−6.6
± 0.3
|
| 6843 |
EN300-6491795_2_1_1 |
|
C[C@@H]1C2(CC(C2)(O1)CO)C(=O)NC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−6.6
± 0.3
|
| 6844 |
MAT-POS-f9802937-7_2
|
|
COc1ccc2cncc(c2c1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−6.6
± 0.3
|
| 6845 |
EDG-MED-ba1ac7b9-2_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H]5CO |
−6.6
± 0.4
|
| 6846 |
RAL-THA-05e671eb-23_2
|
|
COc1cccc2c1OCC[C@H]2C(=O)Nc3cncc4c3cccc4 |
−6.6
± 0.1
|
| 6847 |
FRA-DIA-c7e803f4-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3COc4c3cccc4Cl |
−6.58
± 0.09
|
| 6848 |
KAD-UNI-8a629cb0-5_1
|
|
Cn1c(nnn1)C2CCN(CC2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−6.6
± 0.4
|
| 6849 |
MAK-UNK-8be7dca9-9_2
|
|
c1cc2c(cc1C(=O)[O-])cncc2NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−6.6
± 0.3
|
| 6850 |
MAK-UNK-c749d764-25_1
|
|
COC(=O)N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F |
−6.6
± 0.5
|
| 6851 |
RAL-THA-05e671eb-11_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(c(c4)Cl)F |
−6.6
± 0.3
|
| 6852 |
DAR-DIA-0d514e7d-31_6
|
|
C[C@H]1CCO[C@@H]2C=CC(=C[C@H]2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−6.6
± 0.2
|
| 6853 |
EN300-7431629_3_2_3 |
|
C[C@@H]1NN[C@H]2[N@H+]1CC[C@]2(C)C(=O)NCC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−6.6
± 0.7
|
| 6854 |
MAK-UNK-ffc90da7-9_8
|
|
C[C@H]1[C@H](CCO1)SC[C@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−6.6
± 0.3
|
| 6855 |
JOH-UNI-a38a7bdd-6_3
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@H]4C(F)(F)F |
−6.6
± 0.4
|
| 6856 |
MAT-POS-3b92565d-7_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)Cc3cc(ccc3OC)Cl |
−6.6
± 0.3
|
| 6857 |
RAL-THA-2d450e86-38_1
|
|
Cc1ccccc1CC(=O)Nc2cncc3c2cccc3 |
−6.5
± 0.2
|
| 6858 |
EDG-MED-ba1ac7b9-5_4
|
|
CC[C@H](CO)[NH+]1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.5
± 0.5
|
| 6859 |
EDJ-MED-40433386-6_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@]56CCO[C@H]5CCOC6 |
−6.5
± 0.2
|
| 6860 |
BEN-DND-c852c98b-3_2
|
|
CC(C)(c1ccc2cncc(c2c1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl)O |
−6.5
± 0.3
|
| 6861 |
RAL-THA-05e671eb-33_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3c(ccc4)F |
−6.54
± 0.08
|
| 6862 |
DAR-DIA-0d514e7d-32_16
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3[C@H]4C[C@H]4CO[C@H]5[C@@H]3C=C(C=C5)Cl |
−6.5
± 0.2
|
| 6863 |
ALP-UNI-b33a865d-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5cnc[nH]5 |
−6.5
± 0.4
|
| 6864 |
MAK-UNK-ffc90da7-2_8
|
|
c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCC[C@H]([C@H]3O)Cl |
−6.5
± 0.3
|
| 6865 |
MAT-POS-8a69d52e-1_1
|
|
C[C@@H]1C[C@@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.5
± 0.2
|
| 6866 |
ALP-POS-ce760d3f-8_1
|
|
c1ccc2c(c1)cncc2N3CCC[C@@H](C3=O)c4ccc(cc4)Cl |
−6.53
± 0.09
|
| 6867 |
EN300-188217_4_1_1 |
|
CC(C)(CS(=O)(=O)C)C(=O)NCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.5
± 0.4
|
| 6868 |
ADA-UCB-dc2b944c-13_1
|
|
C[C@@H]1COc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−6.5
± 0.2
|
| 6869 |
MAK-UNK-919546f0-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3ccccc3O |
−6.5
± 0.3
|
| 6870 |
MAT-POS-8a69d52e-6_1
|
|
C[C@@H]1COc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−6.5
± 0.2
|
| 6871 |
EN300-6760451_1_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5n[nH]c6[n+]5cccc6 |
−6.5
± 0.2
|
| 6872 |
MAT-POS-b3e365b9-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−6.5
± 0.2
|
| 6873 |
EN300-386187_1_1_1 |
|
COC(=O)N[C@H]1CCN(C1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.5
± 0.3
|
| 6874 |
MAK-UNK-ffc90da7-9_6
|
|
C[C@H]1[C@@H](CCO1)SC[C@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−6.5
± 0.4
|
| 6875 |
RAL-THA-4aa06b95-6_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)CCO |
−6.5
± 0.3
|
| 6876 |
EDG-MED-ba1ac7b9-19_1
|
|
C[C@@H]1c2nncn2CCN1C(=O)C[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−6.5
± 0.4
|
| 6877 |
MAT-POS-8e4737f4-1_1
|
|
C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.50
± 0.10
|
| 6878 |
EDG-MED-971238d3-5_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH3+] |
−6.5
± 0.3
|
| 6879 |
EN300-7351945_2_1_1 |
|
CC1(C[C@@H](CNC1=O)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C |
−6.5
± 0.2
|
| 6880 |
DAR-DIA-0d514e7d-31_13
|
|
C[C@@H]1CCO[C@@H]2C=CC(=C[C@H]2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−6.5
± 0.3
|
| 6881 |
JOH-UNI-ee5ed7c8-6_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](CC#N)c3cccc(c3)Cl |
−6.5
± 0.3
|
| 6882 |
MAK-UNK-c749d764-16_13
|
|
C[C@@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@H]3O)C(F)F)O |
−6.5
± 0.5
|
| 6883 |
MAK-UNK-c749d764-1_7
|
|
c1ccc2c(c1)cncc2NC(=O)C[C@@H]3CCC[C@H]([C@H]3O)C4CC4 |
−6.5
± 0.3
|
| 6884 |
MIC-UNK-5a93dd5f-5_7
|
|
CC(=O)N[C@@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.5
± 0.5
|
| 6885 |
ALP-UNI-4b8a177c-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3c(ccc4O)Cl |
−6.5
± 0.3
|
| 6886 |
MAT-POS-8a69d52e-4_4
|
|
C[C@H]1COc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−6.5
± 0.3
|
| 6887 |
EN300-395954_2_2_1 |
|
C[C@]12CN(CCN1C(=O)OC2)C(=O)CC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−6.5
± 0.3
|
| 6888 |
EN300-174561_2_1_1 |
|
Cn1cncc1CCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.5
± 0.2
|
| 6889 |
MAK-UNK-ffc90da7-9_5
|
|
C[C@@H]1[C@@H](CCO1)SC[C@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−6.5
± 0.3
|
| 6890 |
DAR-DIA-076fb6ea-8_1
|
|
C=C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−6.5
± 0.4
|
| 6891 |
ALF-EVA-ced740bd-2_2
|
|
COc1cc2cncc(c2c(c1)Cl)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−6.5
± 0.3
|
| 6892 |
KAD-UNI-80f122c8-5_2
|
|
C[N@](C1CCN(CC1)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−6.5
± 0.5
|
| 6893 |
EDG-MED-90036822-10_1
|
|
C[C@@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)[NH3+] |
−6.5
± 0.3
|
| 6894 |
DAR-DIA-6a508060-13_2
|
|
CS(=O)(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.5
± 0.3
|
| 6895 |
MAT-POS-2905de8c-2_2
|
|
C[NH2+][C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.5
± 0.2
|
| 6896 |
EN300-366852_1_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H](C5)c6n[n-]nn6 |
−6.5
± 0.3
|
| 6897 |
MIC-UNK-cdc2493e-14_3
|
|
c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)[C@@H]4CC[C@H](C4)[NH+]5CCCCC5 |
−6.5
± 0.6
|
| 6898 |
MIC-UNK-cdc2493e-12_1
|
|
C[NH+](C)[C@@H]1CC[C@@H](C1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.5
± 0.4
|
| 6899 |
EDJ-MED-9e38fd34-1_2
|
|
C[C@]1(c2cc(ccc2NC1=O)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.5
± 0.3
|
| 6900 |
BEN-BAS-c2bc0d80-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3c4cc(ccc4N=CO3)Cl |
−6.5
± 0.3
|