| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 901 |
KAD-UNI-877d7bed-12_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4OCC[C@@H]5C(=O)NC(=O)N5)Cl |
−8.0
± 0.1
|
| 902 |
DAR-DIA-0f2f46c9-7_4
|
|
CNS(=O)(=O)[N@]1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.0
± 0.2
|
| 903 |
EDJ-MED-d203f206-24_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCO[C@@H](C5)Cn6ccnn6 |
−8.0
± 0.4
|
| 904 |
ALP-UNI-44c99a80-1_1
|
|
c1ccc2c(c1)cncc2N(Cc3cnc[nH]3)C(=O)Cc4cccc(c4)Cl |
−8.0
± 0.3
|
| 905 |
MAT-POS-fb82b63d-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3c4cc(ccc4CC[NH2+]3)Cl |
−8.04
± 0.07
|
| 906 |
DAR-DIA-5d6f1b43-12_1
|
|
c1ccc2c(c1)cncc2N3CC4(CCCCC4)CN(C3=O)c5cccc(c5)Cl |
−8.0
± 0.3
|
| 907 |
LON-WEI-4d77710c-35_4
|
|
Cc1ccc(cc1)C[N@H+]2CC[C@H](C2)CNC(=O)Nc3cn(c(=O)c4c3cccc4)CC(C)C |
−8.0
± 0.3
|
| 908 |
ALP-UNI-8e43a71e-5_3
|
|
C[C@@H]1C[N@](CC[C@@H]1NC(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−8.0
± 0.4
|
| 909 |
MAT-POS-e6dd326d-4_2
|
|
CS(=O)(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.03
± 0.08
|
| 910 |
JOH-UNI-6fede743-1_1
|
|
c1ccc2c(c1)c(cnc2C(F)F)NC(=O)Cc3cccc(c3)Cl |
−8.0
± 0.3
|
| 911 |
MIC-UNK-a28eba03-4_1
|
|
CC1(CCN(CC1)C(=O)Cc2cncc3c2cccc3)C |
−8.0
± 0.4
|
| 912 |
ALP-UNI-0676e700-1_1
|
|
Cc1[nH]n2c(=O)c(cnc2n1)C(=O)NC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−8.0
± 0.4
|
| 913 |
ERI-UCB-ce40166b-10_2
|
|
c1ccc2c(c1)cncc2CC(=O)Nc3cc(cc(c3)O[C@H]4CCC(=O)N4)C#N |
−8.0
± 0.2
|
| 914 |
MAT-POS-4223bc15-39_2
|
|
Cc1c(con1)C(=O)N2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl |
−8.03
± 0.08
|
| 915 |
EDJ-MED-37aac4bd-6_1
|
|
COC[C@@]1(CCOc2c1cc(cn2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.0
± 0.2
|
| 916 |
MIC-UNK-66895286-5_1
|
|
c1ccc2c(c1)c(c[nH]c2=O)CC(=O)Nc3cccc(c3)Cl |
−8.0
± 0.4
|
| 917 |
JAG-UCB-f37eaa14-1_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)COc5c4cc(c(c5)F)Cl |
−8.0
± 0.3
|
| 918 |
MAK-UNK-ffc90da7-6_2
|
|
C[C@H](C[NH2+]CCCO)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl |
−8.0
± 0.2
|
| 919 |
MAT-POS-4223bc15-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)C5CC5 |
−8.02
± 0.10
|
| 920 |
MAK-UNK-8be7dca9-1_2
|
|
c1cc2c(cc1CN3CC[NH2+]CC3)cncc2NC(=O)[C@H]4CCOc5c4cc(cc5)Cl |
−8.0
± 0.4
|
| 921 |
LON-WEI-4d77710c-48_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3cc(ccc3OC)OC |
−8.0
± 0.2
|
| 922 |
RAL-THA-8416115c-5_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5[nH]ccn5 |
−8.02
± 0.09
|
| 923 |
EDJ-MED-f893e2a1-6_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]C[C@@H]5CC(=O)NC5 |
−8.0
± 0.1
|
| 924 |
KAD-UNI-877d7bed-9_1
|
|
Cn1cc(cn1)C[N@@H+]2C[C@@H]2COc3cc(cc4c3OCC[C@@H]4C(=O)Nc5cncc6c5cccc6)Cl |
−8.0
± 0.2
|
| 925 |
MAT-POS-fce787c2-6_1
|
|
c1ccc2c(c1)cncc2NC(=O)C(c3ccc(c(c3)Cl)Cl)(F)F |
−8.01
± 0.10
|
| 926 |
EDJ-MED-40433386-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5COCC[N@]5CC(F)(F)F |
−8.0
± 0.4
|
| 927 |
MAT-POS-4223bc15-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)C5CC5 |
−8.01
± 0.09
|
| 928 |
MAT-POS-8a69d52e-7_1
|
|
C[C@@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−8.01
± 0.09
|
| 929 |
RAL-THA-05e671eb-10_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(c(c4)F)Cl |
−8.01
± 0.10
|
| 930 |
MIC-UNK-50cce87d-7_1
|
|
Cc1cccc2c1c(cnc2)N3CC[C@@H](C3=O)c4cccc(c4)Cl |
−8.0
± 0.3
|
| 931 |
NAU-LAT-b7d8c353-8_2
|
|
c1cc(c2cncc(c2c1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl)C[NH3+] |
−8.0
± 0.3
|
| 932 |
IVS-FNM-f9a14d04-1_1
|
|
COc1c(cccc1Cl)CCCC(=O)Nc2cncc3c2cccc3 |
−8.0
± 0.3
|
| 933 |
ALF-EVA-5b152d2f-4_1
|
|
c1ccc2c(c1)cncc2NNC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.0
± 0.4
|
| 934 |
MAT-POS-fce787c2-3_1
|
|
C[C@@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3 |
−8.00
± 0.10
|
| 935 |
DAR-DIA-0d514e7d-31_14
|
|
C[C@H]1CCO[C@@H]2C=CC(=C[C@H]2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−8.0
± 0.3
|
| 936 |
PET-UNK-03fd2068-4_2
|
|
CS(=O)(=O)[N@]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3ccc(c4)F)Cl |
−8.0
± 0.2
|
| 937 |
RAL-THA-8416115c-1_2
|
|
c1ccc(cc1)CN2CC[C@@H](c3c2ccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.00
± 0.10
|
| 938 |
KAD-UNI-cb0f2bbc-15_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5ccc(cc5S(=O)(=O)[O-])S(=O)(=O)[O-] |
−8.0
± 0.2
|
| 939 |
ALP-UNI-b33a865d-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5cnc[nH]5 |
−8.00
± 0.10
|
| 940 |
EDG-MED-971238d3-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCO |
−8.0
± 0.1
|
| 941 |
MAK-UNK-c749d764-33_6
|
|
CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@H]3O)C(F)F |
−8.0
± 0.4
|
| 942 |
RAL-THA-2d450e86-8_1
|
|
Cc1ccc(cc1Cl)CC(=O)Nc2cncc3c2cccc3 |
−8.00
± 0.10
|
| 943 |
DAR-DIA-0cde14eb-57_2
|
|
C[C@H](c1cccc(c1)C2(CC2)F)C(=O)Nc3cncc4c3cccc4 |
−8.0
± 0.3
|
| 944 |
VLA-UCB-34f3ed0c-21_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CC[C@H]5CC(=O)NC5 |
−8.0
± 0.2
|
| 945 |
MIC-UNK-ea4eb352-6_1
|
|
CO[C@@]1(C[N@@](Cc2c1cc(c(c2)Cl)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cccc4 |
−8.0
± 0.3
|
| 946 |
MAT-POS-e69ad64a-1_1
|
|
C=CC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCNc4c3cc(cc4)Cl |
−8.0
± 0.3
|
| 947 |
ALP-UNI-3496895b-15_3
|
|
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 |
−8.0
± 0.3
|
| 948 |
RAL-THA-c11c1343-1_2
|
|
CC(=O)N1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.0
± 0.3
|
| 949 |
BEN-BAS-5c03e89e-1_1
|
|
CC(C)([C@@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)O |
−8.0
± 0.3
|
| 950 |
DAR-DIA-23e5a6a0-9_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C[C@@H]5CC6(CC6)C[NH2+]5)Cl |
−8.0
± 0.4
|
| 951 |
JOH-UNI-ea72002d-5_1
|
|
C=CS(=O)(=O)NN(c1cncc2c1cccc2)C(=O)[C@@]3(CCOc4c3cc(cc4)Cl)F |
−8.0
± 0.3
|
| 952 |
MAT-POS-61f37a1a-2_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)[C@@H]5CCC[C@H]5O |
−7.98
± 0.10
|
| 953 |
NIR-THE-af15c15d-1_2
|
|
CC#CC(=O)N(c1cncc2c1cccc2)C(=O)[C@H]3COc4c3cc(cc4)Cl |
−8.0
± 0.1
|
| 954 |
ALP-UNI-8e43a71e-15_22
|
|
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 |
−8.0
± 0.1
|
| 955 |
MAT-POS-3b97339c-1_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@]5(CCSC5)O |
−8.0
± 0.2
|
| 956 |
LEE-CAM-7ab9b158-1_5
|
|
C[NH+](C)[C@@H]1COC[C@@H]1OC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.0
± 0.4
|
| 957 |
DAR-DIA-6a508060-5_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4C[C@@H]5CC(=O)N5)Cl |
−8.0
± 0.3
|
| 958 |
EDJ-MED-d203f206-33_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5C[C@@H](C[C@@H]5C(=O)N)O |
−8.0
± 0.3
|
| 959 |
MAT-POS-61f37a1a-2_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)[C@@H]5CCC[C@H]5O |
−7.97
± 0.09
|
| 960 |
MAK-UNK-c749d764-16_4
|
|
C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@@H]3O)C(F)F)O |
−8.0
± 0.3
|
| 961 |
EDG-MED-90036822-36_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H](n5ccnc5)F |
−8.0
± 0.5
|
| 962 |
DAR-DIA-f6ee7aeb-5_1
|
|
CCCOc1cc(cc(c1)Cl)[C@@H]2CC(=O)N(C[C@@H]2c3c[nH]c(=O)[nH]c3=O)c4cncc5c4cccc5 |
−8.0
± 0.2
|
| 963 |
MAT-POS-4223bc15-31_3
|
|
Cn1ncc(n1)S(=O)(=O)[N@@]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl |
−7.96
± 0.06
|
| 964 |
MAT-POS-3b92565d-7_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)Cc3cc(ccc3OC)Cl |
−8.0
± 0.3
|
| 965 |
MIC-UNK-cdc2493e-8_5
|
|
c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)[C@@H]4CC[C@@H]5CCCC[C@H]5C4 |
−8.0
± 0.4
|
| 966 |
MAT-POS-f9802937-3_1
|
|
CN(C)C(=O)C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.95
± 0.10
|
| 967 |
VLA-UCB-50c39ae8-8_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@H]5CC(=O)N5)Cl |
−8.0
± 0.3
|
| 968 |
MAT-POS-b5746674-102_1
|
|
CCCCN(CCCNC(=O)Nc1cn(c(=O)c2c1cccc2)CC(C)C)c3ccccc3 |
−8.0
± 0.4
|
| 969 |
DAR-DIA-0cde14eb-55_1
|
|
C[C@@H](c1cccc(c1)C2(CC2)C)C(=O)Nc3cncc4c3cccc4 |
−8.0
± 0.2
|
| 970 |
PET-UNK-c9c1e0d8-3_1
|
|
c1ccc2c(c1)cncc2N3CCC[C@@H](C3=O)c4cccc(c4)Cl |
−7.95
± 0.10
|
| 971 |
KAD-UNI-8a629cb0-11_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)Cc5c(=O)[nH]cnc5[O-] |
−8.0
± 0.5
|
| 972 |
MAK-UNK-c749d764-33_7
|
|
CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@H]3O)C(F)F |
−8.0
± 0.3
|
| 973 |
MIC-UNK-67d4a29a-4_1
|
|
CN(c1cncc2c1c(ccc2)OC)C(=O)Cc3cccc(c3)Cl |
−8.0
± 0.4
|
| 974 |
MAT-POS-4223bc15-11_14
|
|
C[C@H]1CC[N@@](C1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl |
−7.95
± 0.08
|
| 975 |
MIC-UNK-b9827f26-5_1
|
|
Cc1ccc(cc1N2CCN(CC2=O)C(=O)c3cncc4c3cccc4)Cl |
−7.9
± 0.2
|
| 976 |
ALP-UNI-8e43a71e-1_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCS(=O)(=O)[N@]6[C@H]5CCCC6 |
−7.9
± 0.1
|
| 977 |
MIC-UNK-d854bf4c-4_1
|
|
CC(=O)N1CCC2(CC1)CCN(C(=O)[C@@H]2c3ccc(c(c3)Cl)Cl)c4cncc5c4cccc5 |
−7.9
± 0.2
|
| 978 |
MAT-POS-2905de8c-3_2
|
|
C[NH+](C)[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.9
± 0.2
|
| 979 |
MAT-POS-dd3ad2b5-1_1
|
|
C[N@@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−7.9
± 0.2
|
| 980 |
MIC-UNK-bcd487e9-6_2
|
|
c1ccc2c(c1)cncc2NC(=O)N(C[C@H]3CCCS3(=O)=O)c4cccc(c4)Cl |
−7.9
± 0.4
|
| 981 |
MIC-UNK-0a05c952-2_6
|
|
c1ccc2c(c1)cncc2N3[C@H](CC[C@@H](C3=O)c4cccc(c4)Cl)[C@H]5CO5 |
−7.9
± 0.2
|
| 982 |
MAT-POS-4223bc15-37_2
|
|
Cn1c(cnn1)C(=O)N2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl |
−7.94
± 0.10
|
| 983 |
LAU-MED-88a3970a-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4OCCO)Cl |
−7.9
± 0.2
|
| 984 |
LON-WEI-9739a092-3_1
|
|
COc1cc(ccc1Nc2cc(cc(c2)Cl)CC(=O)Nc3cncc4c3cccc4)Br |
−7.94
± 0.08
|
| 985 |
MAK-UNK-c749d764-25_5
|
|
COC(=O)N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C(F)F |
−7.9
± 0.3
|
| 986 |
RAL-THA-c9f97604-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3c4cc(ccc4[C@H]5CC[C@@H]3O5)Cl |
−7.9
± 0.4
|
| 987 |
ALP-UNI-8e43a71e-5_6
|
|
C[C@H]1C[N@@](CC[C@H]1NC(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−7.9
± 0.1
|
| 988 |
EDJ-MED-fcba3f31-6_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COC[C@H]5CCNC5=O |
−7.9
± 0.4
|
| 989 |
PET-UNK-bb7ffe78-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)OC(F)(F)F |
−7.93
± 0.08
|
| 990 |
MIC-UNK-cdc2493e-7_1
|
|
c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)[C@@H]4CCc5ccccc5C4 |
−7.9
± 0.3
|
| 991 |
EDJ-MED-2f867453-1_1
|
|
C[C@@]1(CNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.93
± 0.10
|
| 992 |
LON-WEI-5e7d1b3e-35_1
|
|
Cc1ccc(cc1)C[N@@H+]2CC[C@@H](C2)CNC(=O)Nc3cn(c(=O)c4c3cccc4)CC(C)C |
−7.9
± 0.4
|
| 993 |
EDG-MED-5d232de5-5_2
|
|
CN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.93
± 0.09
|
| 994 |
CHO-MSK-a31cca77-4_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)Nc5ncon5 |
−7.9
± 0.4
|
| 995 |
MAT-POS-4223bc15-33_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)C(=O)CC#N |
−7.93
± 0.10
|
| 996 |
ALP-UNI-3496895b-5_6
|
|
C[C@H]1C[N@@](CC[C@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−7.9
± 0.4
|
| 997 |
ADA-UCB-dc2b944c-6_1
|
|
c1ccc2c(c1)cncc2NC(=O)N(CCC34CCC(O3)CC4)c5cccc(c5)Cl |
−7.9
± 0.3
|
| 998 |
MAK-UNK-c749d764-29_3
|
|
c1ccc2c(c1)cncc2N(C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F)C(=O)ON |
−7.9
± 0.3
|
| 999 |
DAR-DIA-6a508060-11_2
|
|
c1ccc2c(c1)cncc2NC(=O)C3CC(C3)[C@H]4C[C@@H]4Cl |
−7.9
± 0.4
|
| 1000 |
BEN-DND-c852c98b-3_2
|
|
CC(C)(c1ccc2cncc(c2c1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl)O |
−7.9
± 0.4
|