| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 6901 |
ALP-UNI-3496895b-5_4
|
|
C[C@H]1C[N@](CC[C@@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−6.5
± 0.3
|
| 6902 |
MAT-POS-f7918075-2_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3COc4c3cc(cc4)Cl |
−6.45
± 0.09
|
| 6903 |
MAT-POS-f9802937-5_1
|
|
CNC(=O)C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.5
± 0.3
|
| 6904 |
LON-WEI-5e7d1b3e-1_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCc3cc(ccc3OC)OC |
−6.4
± 0.6
|
| 6905 |
EDG-MED-ba1ac7b9-4_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC(C5)[N@@H+]6CC[C@@H](C6)O |
−6.4
± 0.5
|
| 6906 |
EN300-7459540_2_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CCC[C@@H]5[C@H](CO)O |
−6.4
± 0.4
|
| 6907 |
ALP-POS-f13221e1-1_1
|
|
Cn1ccc2c1cc(cc2)CC(=O)Nc3cncc4c3cccc4 |
−6.4
± 0.3
|
| 6908 |
EN300-68882_2_1_1 |
|
CC1(C(=O)NCCN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C |
−6.4
± 0.3
|
| 6909 |
EDG-MED-ba1ac7b9-33_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[NH+](CC5)[C@@H]6CCOC6 |
−6.4
± 0.5
|
| 6910 |
DAR-DIA-9e4459de-15_14
|
|
c1cc2c(c(c1)NC(=O)CCC(=O)Nc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@H]7CCC(=O)NC7=O)O |
−6.4
± 0.5
|
| 6911 |
RAL-THA-8416115c-5_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5[nH]ccn5 |
−6.4
± 0.3
|
| 6912 |
EN300-6759972_2_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CCC[C@H](CC5)NC(=O)N |
−6.4
± 0.3
|
| 6913 |
ALP-UNI-3496895b-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 |
−6.4
± 0.4
|
| 6914 |
LON-WEI-5e7d1b3e-57_1
|
|
CC(C)OCCCN(Cc1ccco1)C(=O)Nc2cn(c(=O)c3c2cccc3)C |
−6.4
± 0.5
|
| 6915 |
MIC-UNK-5a93dd5f-7_3
|
|
CC(=O)N(C)[C@@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.4
± 0.4
|
| 6916 |
RAL-THA-05e671eb-14_2
|
|
COc1ccc2c(c1)OCC[C@H]2C(=O)Nc3cncc4c3cccc4 |
−6.4
± 0.1
|
| 6917 |
MAK-UNK-8be7dca9-6_2
|
|
c1cc(c2cncc(c2c1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl)C[NH3+] |
−6.4
± 0.3
|
| 6918 |
BEN-DND-f2e727cd-6_4
|
|
C[N@H+]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−6.4
± 0.3
|
| 6919 |
EDJ-MED-2f867453-2_1
|
|
C[C@@]1(CNc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.4
± 0.3
|
| 6920 |
DAR-DIA-0d514e7d-32_8
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3[C@H]4C[C@H]4CO[C@@H]5[C@@H]3C=C(C=C5)Cl |
−6.4
± 0.3
|
| 6921 |
MAK-UNK-c749d764-29_8
|
|
c1ccc2c(c1)cncc2N(C(=O)C[C@H]3CCC[C@H]([C@H]3O)C(F)F)C(=O)ON |
−6.4
± 0.4
|
| 6922 |
RAL-THA-8416115c-14_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5cn[nH]n5 |
−6.4
± 0.4
|
| 6923 |
MIC-UNK-5a93dd5f-10_2
|
|
CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.4
± 0.4
|
| 6924 |
DAR-DIA-5ff57136-1_1
|
|
C[C@@H]1COc2ccc(cc2[C@@H]1C(=O)N(c3cncc4c3cccc4)C(=O)C=C)Cl |
−6.4
± 0.7
|
| 6925 |
ALF-EVA-ced740bd-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3COc4c3cc(cc4)F |
−6.4
± 0.2
|
| 6926 |
ALP-UNI-0676e700-26_1
|
|
Cn1cc(c(=O)[nH]c1=O)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.4
± 0.3
|
| 6927 |
MAK-UNK-c749d764-12_8
|
|
c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCC[C@H]([C@H]3O)Cl |
−6.4
± 0.3
|
| 6928 |
EDG-MED-ba1ac7b9-21_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@@H]5Cn6ccnc6 |
−6.4
± 0.6
|
| 6929 |
EN300-160277_2_1_1 |
|
COCCn1ccc(n1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.4
± 0.2
|
| 6930 |
MIC-UNK-6ab519a7-1_2
|
|
CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.4
± 0.5
|
| 6931 |
ALP-POS-ce760d3f-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4O)Cl |
−6.4
± 0.3
|
| 6932 |
EN300-126705_1_1_1 |
|
C[C@H]1CN(CC[N@@]1S(=O)(=O)C)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.4
± 0.4
|
| 6933 |
EN300-51801_3_1_1 |
|
CCC[C@@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NC(=O)C |
−6.4
± 0.3
|
| 6934 |
ADA-UCB-dc2b944c-14_1
|
|
C[C@H]1COc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−6.4
± 0.3
|
| 6935 |
ALP-POS-f13221e1-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)CCc3cccc(c3)Cl |
−6.37
± 0.10
|
| 6936 |
EN300-746311_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5c[nH]c6c5c(=O)[nH]cn6 |
−6.4
± 0.3
|
| 6937 |
RAL-THA-05e671eb-23_1
|
|
COc1cccc2c1OCC[C@@H]2C(=O)Nc3cncc4c3cccc4 |
−6.4
± 0.3
|
| 6938 |
EN300-19242_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CO |
−6.4
± 0.1
|
| 6939 |
EN300-201346_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H]5COC(=O)N5 |
−6.4
± 0.2
|
| 6940 |
JOH-SUS-a69c159d-2_2
|
|
c1ccc2c(c1)c(cnc2F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−6.4
± 0.3
|
| 6941 |
MIC-UNK-cdc2493e-20_1
|
|
CC(=O)N(C)C1CCC(CC1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.3
± 0.5
|
| 6942 |
EDG-MED-ba1ac7b9-19_2
|
|
C[C@H]1c2nncn2CCN1C(=O)C[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−6.3
± 0.3
|
| 6943 |
LEE-CAM-7ab9b158-1_5
|
|
C[NH+](C)[C@@H]1COC[C@@H]1OC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.3
± 0.4
|
| 6944 |
RAL-THA-05e671eb-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cccc4 |
−6.34
± 0.07
|
| 6945 |
DAR-DIA-0d514e7d-34_1
|
|
C[C@@H]1[C@@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.3
± 0.3
|
| 6946 |
MAK-UNK-c749d764-29_4
|
|
c1ccc2c(c1)cncc2N(C(=O)C[C@H]3CCC[C@H]([C@@H]3O)C(F)F)C(=O)ON |
−6.3
± 0.5
|
| 6947 |
MIC-UNK-5a93dd5f-3_15
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@H]5C4 |
−6.3
± 0.4
|
| 6948 |
EN300-39305_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CN5CCS(=O)(=O)CC5 |
−6.3
± 0.4
|
| 6949 |
JOH-UNI-6fede743-3_1
|
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl |
−6.3
± 0.3
|
| 6950 |
KAD-UNI-8a629cb0-45_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cnc6cc[nH]n6c5=O |
−6.3
± 0.2
|
| 6951 |
EN300-6737762_2_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5CCCCNC5=O |
−6.3
± 0.2
|
| 6952 |
LON-WEI-4d77710c-58_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)Nc3nc4ccc(cc4s3)OC |
−6.3
± 0.7
|
| 6953 |
EN300-74856_1_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@H]5CCCS(=O)(=O)C5 |
−6.3
± 0.3
|
| 6954 |
JOH-SUS-a69c159d-1_2
|
|
Cc1c2ccccc2c(cn1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−6.3
± 0.3
|
| 6955 |
MAT-POS-2905de8c-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)[NH3+] |
−6.3
± 0.2
|
| 6956 |
EDG-MED-ba1ac7b9-5_2
|
|
CC[C@H](CO)[NH+]1CCN(CC1)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.3
± 0.6
|
| 6957 |
MAK-UNK-c749d764-10_7
|
|
CSN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@H]3O)C(F)F |
−6.3
± 0.4
|
| 6958 |
MAT-POS-8a69d52e-5_1
|
|
C[C@H]1COc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−6.3
± 0.3
|
| 6959 |
BEN-DND-c852c98b-2_2
|
|
c1cc2cncc(c2cc1OC(F)(F)F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−6.3
± 0.3
|
| 6960 |
EN300-30687_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cccc(c5)OCC(=O)N |
−6.3
± 0.2
|
| 6961 |
ALP-UNI-3496895b-2_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H]6[C@H]5CCC[N@@H+]6CCO |
−6.3
± 0.5
|
| 6962 |
RAL-THA-8416115c-2_1
|
|
CN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.3
± 0.2
|
| 6963 |
JOH-UNI-3fc3434e-10_1
|
|
CN(c1c2ccccc2cnc1CC(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−6.3
± 0.4
|
| 6964 |
EDG-MED-971238d3-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)[NH3+] |
−6.3
± 0.2
|
| 6965 |
DAR-DIA-0d514e7d-32_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3[C@H]4C[C@@H]4CO[C@@H]5[C@@H]3C=C(C=C5)Cl |
−6.3
± 0.3
|
| 6966 |
RAL-THA-2d450e86-39_1
|
|
COc1ccccc1CC(=O)Nc2cncc3c2cccc3 |
−6.3
± 0.2
|
| 6967 |
RAL-THA-05e671eb-2_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(c(c4)Cl)Cl |
−6.3
± 0.3
|
| 6968 |
EN300-181938_2_2_1 |
|
C[C@](CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(C=C)O |
−6.3
± 0.2
|
| 6969 |
MAK-UNK-c749d764-15_1
|
|
C[C@@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F)OCC4CCCCC4 |
−6.3
± 0.6
|
| 6970 |
RAL-THA-05e671eb-26_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3ncc(c4)Cl |
−6.3
± 0.2
|
| 6971 |
FRA-DIA-0fa076fe-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3COc4c3cccc4Cl |
−6.3
± 0.2
|
| 6972 |
EDJ-MED-8c98ee63-1_1
|
|
COCCC[NH2+]C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.3
± 0.4
|
| 6973 |
EN300-182725_4_3_1 |
|
C[C@@H]([C@H](C)S(=O)(=O)C)C(=O)NCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.3
± 0.4
|
| 6974 |
EDG-MED-ba1ac7b9-22_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5Cc6c(nc[nH]6)C[C@@H]5C(=O)N |
−6.3
± 0.4
|
| 6975 |
EDJ-MED-12c115cc-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3COc4c3cc(cc4)Cl |
−6.3
± 0.3
|
| 6976 |
ALP-UNI-0676e700-1_1
|
|
Cc1[nH]n2c(=O)c(cnc2n1)C(=O)NC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−6.3
± 0.3
|
| 6977 |
MAT-POS-3b92565d-9_2
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)Cc3cc(cc(c3)Cl)O[C@H]4CC(=O)N4 |
−6.3
± 0.4
|
| 6978 |
EN300-248883_2_2_1 |
|
COC[C@]1(CCOC1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.3
± 0.2
|
| 6979 |
RAL-THA-05e671eb-4_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4)F |
−6.3
± 0.3
|
| 6980 |
JOH-UNI-50ce7ec3-1_1
|
|
C=CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−6.3
± 0.4
|
| 6981 |
ALP-UNI-3735e77e-4_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(c(c4)Cl)Cl |
−6.3
± 0.3
|
| 6982 |
EN300-100180_2_2_1 |
|
CC(=O)N1CC[C@H](C1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.2
± 0.4
|
| 6983 |
DAR-DIA-0d514e7d-32_26
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3[C@@H]4C[C@@H]4CO[C@H]5[C@H]3C=C(C=C5)Cl |
−6.2
± 0.3
|
| 6984 |
EDJ-MED-8c98ee63-2_1
|
|
Cn1ccc(n1)C[NH2+]C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.2
± 0.4
|
| 6985 |
EN300-05798_2_1_1 |
|
Cn1c(=O)ccc(n1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.2
± 0.2
|
| 6986 |
ALP-POS-5bb456a5-2_4
|
|
C[C@H]1C[N@](CC[C@@H]1NC(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−6.2
± 0.5
|
| 6987 |
RAL-THA-8416115c-2_2
|
|
CN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.2
± 0.3
|
| 6988 |
EDG-MED-ba1ac7b9-28_4
|
|
C[N@H+](CCO)C1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.2
± 0.5
|
| 6989 |
RAL-THA-05e671eb-13_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3ccc(c4)F |
−6.2
± 0.2
|
| 6990 |
MIC-UNK-cdc2493e-18_1
|
|
CC(=O)N1CC[C@@H](C1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.2
± 0.3
|
| 6991 |
RAL-THA-8416115c-13_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5[nH]ncn5 |
−6.2
± 0.4
|
| 6992 |
RAL-THA-1d44ff04-10_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)S(=O)(=O)N |
−6.2
± 0.4
|
| 6993 |
EDG-MED-ba1ac7b9-12_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@H]5c6n[n-]nn6 |
−6.2
± 0.7
|
| 6994 |
ALP-POS-477dc5b7-2_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(cc4)Cl |
−6.21
± 0.09
|
| 6995 |
VLA-UCB-1dbca3b4-15_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−6.21
± 0.09
|
| 6996 |
DAR-DIA-0d514e7d-32_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3[C@@H]4C[C@@H]4CO[C@@H]5[C@@H]3C=C(C=C5)Cl |
−6.2
± 0.3
|
| 6997 |
ALP-UNI-3735e77e-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(c(c4)Cl)F |
−6.2
± 0.2
|
| 6998 |
RAL-THA-05e671eb-9_2
|
|
Cc1cc2c(cc1Cl)[C@H](CCO2)C(=O)Nc3cncc4c3cccc4 |
−6.2
± 0.3
|
| 6999 |
MIC-UNK-91acba05-6_2
|
|
CN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.2
± 0.3
|
| 7000 |
MIC-UNK-5a93dd5f-11_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4CCC(CC4)[NH+]5CCCCC5 |
−6.2
± 0.5
|