| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 901 |
EN300-263590_2_1 |
|
c1cc2c(c(cnc2)NC(=O)[C@]3(c4c(ccc(c4)Cl)OCC3)CCC(=O)N[C@H]5C[C@H](C5)C(=O)N)cc1 |
−8.6
± 0.3
|
| 902 |
EN300-365993_1_4 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H]6CS(=O)(=O)C[C@H]6C5 |
−8.6
± 0.4
|
| 903 |
EN300-65978_2_1 |
|
Cn1cc(cn1)CN(C)C(=O)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.6
± 0.4
|
| 904 |
EN300-307336_2_4 |
|
C[C@]1(C[C@H](CN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O)CO |
−8.6
± 0.3
|
| 905 |
EN300-6494158_4_4 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@H]5C[C@H](CO5)CO |
−8.6
± 0.4
|
| 906 |
EN300-20496_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)O[C@@H]5CCOC5=O |
−8.6
± 0.2
|
| 907 |
EN300-04492_3_1 |
|
COCCCNC(=O)COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.6
± 0.3
|
| 908 |
EN300-2723070_3_4 |
|
C[NH+](C)[C@H]1COC[C@H]1OCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.5
± 0.4
|
| 909 |
BEN-DND-c852c98b-5_1
|
|
CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.54
± 0.09
|
| 910 |
MAT-POS-8a69d52e-1_4
|
|
C[C@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.5
± 0.1
|
| 911 |
EN300-62449_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CCNC(=O)C5CCC5 |
−8.5
± 0.3
|
| 912 |
EN300-10895_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCC(=O)NCCC#N |
−8.5
± 0.5
|
| 913 |
EN300-861925_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)O[C@H](CO)F |
−8.5
± 0.3
|
| 914 |
EN300-223964_3_1 |
|
CC[C@@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)[NH+](C)C |
−8.5
± 0.5
|
| 915 |
EN300-333677_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5C[C@@H]([C@@H](C5)CO)CO |
−8.5
± 0.3
|
| 916 |
DAR-DIA-23e5a6a0-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@H]5CCC6([NH2+]5)CCC6)Cl |
−8.5
± 0.3
|
| 917 |
EN300-1915260_4_1 |
|
COC[C@@H](COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−8.5
± 0.4
|
| 918 |
EN300-717233_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5C[C@@H]6C[NH2+]CC[N@]6S5(=O)=O |
−8.5
± 0.5
|
| 919 |
EN300-22880_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)N5CCC[C@@H](C5)C(=O)N |
−8.5
± 0.4
|
| 920 |
EN300-6759637_2_1 |
|
C[C@@H]1CN(C[C@H](O1)CO)C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.5
± 0.3
|
| 921 |
EN300-129424_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N[C@H]5CC[C@@H]5O |
−8.5
± 0.3
|
| 922 |
ALP-POS-696356e4-1_1
|
|
c1cc2cncc(c2cc1F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.52
± 0.05
|
| 923 |
EN300-65978_1_1 |
|
Cn1cc(cn1)CN(C)C(=O)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.5
± 0.3
|
| 924 |
EDJ-MED-e4b030d8-2_1
|
|
C[C@@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.52
± 0.05
|
| 925 |
EN300-184266_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CC(=O)N5 |
−8.5
± 0.2
|
| 926 |
EN300-44149_1_1 |
|
Cn1c2c(cn1)c(=O)[nH]c(n2)CO[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−8.5
± 0.3
|
| 927 |
DAR-DIA-0d514e7d-14_1
|
|
C[C@H]1COc2c(cc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)c5cccc(c5F)F |
−8.5
± 0.3
|
| 928 |
EN300-248521_2_3 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5C[C@@H]([C@H](C5)O)CO |
−8.5
± 0.3
|
| 929 |
EN300-1915260_3_1 |
|
COC[C@@H](COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−8.5
± 0.3
|
| 930 |
EN300-254121_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@@H](c5cnc[nH]5)O |
−8.5
± 0.6
|
| 931 |
EN300-1600517_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COC[C@@H](CO)F |
−8.5
± 0.3
|
| 932 |
EN300-04492_2_1 |
|
COCCCNC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.5
± 0.3
|
| 933 |
EN300-23318_1_2 |
|
C[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)O[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.5
± 0.3
|
| 934 |
DAR-DIA-23e5a6a0-6_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C[C@@H]5CCC6([NH2+]5)CCC6)Cl |
−8.5
± 0.3
|
| 935 |
EN300-85849_2_1 |
|
CC(C)(C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NS(=O)(=O)C |
−8.5
± 0.4
|
| 936 |
EN300-393148_4_2 |
|
C[N@@]1[C@H](CCS1(=O)=O)COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.5
± 0.3
|
| 937 |
EN300-1253178_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)NC5CC5 |
−8.5
± 0.2
|
| 938 |
EN300-1253178_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)NC5CC5 |
−8.5
± 0.2
|
| 939 |
EN300-05512_3_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC(=O)N[C@H]5CCS(=O)(=O)C5 |
−8.5
± 0.3
|
| 940 |
EN300-183231_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCCc5n[n-]nn5 |
−8.5
± 0.4
|
| 941 |
EN300-174603_4_1 |
|
CN(C(=O)CCOCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)OC |
−8.5
± 0.3
|
| 942 |
EN300-1627945_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CO[C@H]5CCCOC5 |
−8.5
± 0.3
|
| 943 |
EN300-131093_4_2 |
|
C[C@H](C(=O)NCC(=O)C)OCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.5
± 0.3
|
| 944 |
DAR-DIA-6a508060-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)C#N |
−8.48
± 0.06
|
| 945 |
EN300-1724086_2_2 |
|
C[C@H]1C[C@@H](CN(C1)C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C(=O)N |
−8.5
± 0.2
|
| 946 |
EN300-18074_1_1 |
|
CC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.5
± 0.2
|
| 947 |
EN300-48760_3_1 |
|
CC(C)(C)NC(=O)CNC(=O)COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.5
± 0.5
|
| 948 |
EN300-1708620_1_1 |
|
C[NH+](C)CCSCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.5
± 0.4
|
| 949 |
EN300-1708620_1_1 |
|
C[NH+](C)CCSCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.5
± 0.4
|
| 950 |
EN300-1273362_4_1 |
|
C[C@@]1(CN(C1=O)C)COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.5
± 0.5
|
| 951 |
EN300-218116_4_1 |
|
CC(CO)(CO)COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.5
± 0.4
|
| 952 |
EN300-1932013_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H](CC(F)(F)F)O |
−8.5
± 0.5
|
| 953 |
EN300-05754_4_2 |
|
C[C@H](C(=O)N1CCOCC1)OCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.5
± 0.4
|
| 954 |
EN300-649743_2_1 |
|
C[C@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NC(=O)Cn5cnnn5 |
−8.5
± 0.4
|
| 955 |
EN300-75819_1_1 |
|
CCN(CC)S(=O)(=O)CC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.5
± 0.4
|
| 956 |
EN300-705381_1_1 |
|
COC[C@H]1C[C@H]1C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.5
± 0.3
|
| 957 |
EN300-6478054_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCOC[C@@H](C5)CO |
−8.5
± 0.4
|
| 958 |
EN300-17381_2_1 |
|
C[C@@H](C(=O)N)OC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.5
± 0.2
|
| 959 |
EN300-17381_2_1 |
|
C[C@@H](C(=O)N)OC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.5
± 0.2
|
| 960 |
EN300-17381_2_1 |
|
C[C@@H](C(=O)N)OC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.5
± 0.2
|
| 961 |
EN300-2723070_1_3 |
|
C[NH+](C)[C@@H]1COC[C@H]1O[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.5
± 0.3
|
| 962 |
MAT-POS-8a69d52e-1_3
|
|
C[C@@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.45
± 0.06
|
| 963 |
EN300-343103_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCc5[nH]c(=O)c6c(n5)CCOC6 |
−8.4
± 0.6
|
| 964 |
EN300-95639_1_3 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]([C@H](C5)O)CO |
−8.4
± 0.4
|
| 965 |
EN300-113112_4_1 |
|
Cn1cnnc1COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.4
± 0.4
|
| 966 |
ALP-POS-d3acb8cc-4_1
|
|
C[C@@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.45
± 0.06
|
| 967 |
EN300-38979_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)Cn5ccnc5 |
−8.4
± 0.2
|
| 968 |
EN300-38979_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)Cn5ccnc5 |
−8.4
± 0.2
|
| 969 |
EN300-104493_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N[C@H](CO)[C@@H]5CCOC5 |
−8.4
± 0.4
|
| 970 |
EN300-224741_1_1 |
|
CC[C@@H](CC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−8.4
± 0.2
|
| 971 |
EN300-102347_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCC5(COC5)CO |
−8.4
± 0.4
|
| 972 |
EN300-73582_1_1 |
|
CCS(=O)(=O)NCCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.4
|
| 973 |
EN300-125409_2_1 |
|
C[C@@H](C(=O)N)N(C)C(=O)CC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.3
|
| 974 |
EN300-25572_2_1 |
|
C[C@@H]1CN(CCO1)C(=O)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.4
± 0.3
|
| 975 |
EN300-7444106_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N[C@H]5CCc6nnnn6C5 |
−8.4
± 0.2
|
| 976 |
EN300-102007_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCO[C@H](C5)CCO |
−8.4
± 0.4
|
| 977 |
EN300-1387145_2_4 |
|
CS(=O)(=O)[C@H]1CCC[C@H]1C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.4
± 0.2
|
| 978 |
EN300-28177_2_2 |
|
C[C@H](C(=O)N1CCC[C@@H](C1)C(=O)N)OC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.4
± 0.4
|
| 979 |
EN300-1915260_1_2 |
|
COC[C@H](CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−8.4
± 0.3
|
| 980 |
EN300-270710_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCCS(=O)(=O)N |
−8.4
± 0.4
|
| 981 |
EN300-114134_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC[N@]5CCCS5(=O)=O |
−8.4
± 0.3
|
| 982 |
EN300-20284_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CCC[C@@H](C5)O |
−8.4
± 0.3
|
| 983 |
EN300-68882_2_1 |
|
CC1(C(=O)NCCN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C |
−8.4
± 0.3
|
| 984 |
EN300-173903_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CCOC[C@H]5CO |
−8.4
± 0.3
|
| 985 |
BEN-DND-c852c98b-2_1
|
|
c1cc2cncc(c2cc1OC(F)(F)F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.41
± 0.08
|
| 986 |
EN300-02067_1_2 |
|
C[C@H](COC)NC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.2
|
| 987 |
EN300-183231_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCCc5n[n-]nn5 |
−8.4
± 0.6
|
| 988 |
DAR-DIA-5ff57136-9_1
|
|
COC(=O)/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.4
± 0.3
|
| 989 |
EN300-268198_2_2 |
|
C[C@H](CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NC(=O)N |
−8.4
± 0.4
|
| 990 |
EN300-37195_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)N[C@@H]5CCCCNC5=O |
−8.4
± 0.3
|
| 991 |
DAR-DIA-0d514e7d-26_1
|
|
C[C@@H]1COc2c(cc(cc2OC)Cl)[C@]1(C)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.2
|
| 992 |
EN300-102988_1_1 |
|
CCOC(=O)C[C@H](CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−8.4
± 0.3
|
| 993 |
EN300-1425608_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5C[C@@H]([C@@H](C5)CO)CCO |
−8.4
± 0.4
|
| 994 |
EN300-1265949_3_1 |
|
C[C@@H](C(=O)N1CCS(=O)(=O)CC1)OCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.4
± 0.4
|
| 995 |
EN300-7003350_4_1 |
|
CCNC(=O)COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.3
|
| 996 |
EN300-7003350_4_1 |
|
CCNC(=O)COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.3
|
| 997 |
EN300-7003350_4_1 |
|
CCNC(=O)COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.3
|
| 998 |
DAR-DIA-0d514e7d-27_1
|
|
C[C@@]1(c2cc(cc(c2OCC1(C)C)OC)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.2
|
| 999 |
EN300-96001_2_1 |
|
CC(C)(C)[C@@H](C(=O)N)NC(=O)CC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.4
|
| 1000 |
EN300-23129_1_1 |
|
CC(=O)NCCNC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.3
|