| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 901 |
EDJ-MED-3707c4bc-1_1
|
|
CC(C)CS(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−5.0
± 0.9
|
| 902 |
EDJ-MED-3707c4bc-1_1
|
|
CC(C)CS(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cccc5)Cl |
−5.0
± 0.9
|
| 903 |
LUO-POS-e1dab717-16_1
|
|
CC1(C[C@]2(C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5c[nH+]cc6c5cccc6)C |
−5.0
± 1.0
|
| 904 |
LUO-POS-e1dab717-16_1
|
|
CC1(C[C@]2(C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6)C |
−5.0
± 1.0
|
| 905 |
MAT-POS-40ad851a-1_4
|
|
C[N@H+]1CCC[C@@H]1COc2ccc3cncc(c3c2)N4CC[C@@]5(C4=O)C[N@@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−4.9
± 0.7
|
| 906 |
MAT-POS-40ad851a-1_4
|
|
C[N@H+]1CCC[C@@H]1COc2ccc3c[nH+]cc(c3c2)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−4.9
± 0.7
|
| 907 |
MAT-POS-50a80394-7_1
|
|
CC1(CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5)C |
−4.9
± 0.3
|
| 908 |
MAT-POS-50a80394-7_1
|
|
CC1(CN(C(=O)[C@@]12C[N@@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5)C |
−4.9
± 0.3
|
| 909 |
MAT-POS-50a80394-7_1
|
|
CC1(CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)CC(=O)NC)c4c[nH+]cc5c4cccc5)C |
−4.9
± 0.3
|
| 910 |
MIK-ENA-edcfce18-1_2
|
|
CC[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−4.9
± 0.7
|
| 911 |
MIK-ENA-edcfce18-1_2
|
|
CC[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6 |
−4.9
± 0.7
|
| 912 |
EDJ-MED-976a33d5-3_1
|
|
CNC(=O)C1(CC1)[N@@]2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl |
−4.9
± 0.9
|
| 913 |
EDJ-MED-976a33d5-3_1
|
|
CNC(=O)C1(CC1)[N@@]2C[C@]3(CCN(C3=O)c4c[nH+]cc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl |
−4.9
± 0.9
|
| 914 |
ALP-POS-ecbed2ba-17_1
|
|
C[N@](CC#N)S(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−4.9
± 0.8
|
| 915 |
ALP-POS-ecbed2ba-17_1
|
|
C[N@@](CC#N)S(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cccc5)Cl |
−4.9
± 0.8
|
| 916 |
MAT-POS-40ad851a-1_1
|
|
C[N@@H+]1CCC[C@H]1COc2ccc3cncc(c3c2)N4CC[C@@]5(C4=O)C[N@@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−4.9
± 0.9
|
| 917 |
MAT-POS-40ad851a-1_1
|
|
C[N@@]1CCC[C@H]1COc2ccc3cncc(c3c2)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−4.9
± 0.9
|
| 918 |
MAT-POS-40ad851a-1_1
|
|
C[N@@H+]1CCC[C@H]1COc2ccc3c[nH+]cc(c3c2)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−4.9
± 0.9
|
| 919 |
MIC-UNK-c85ea37c-3_2
|
|
CN(C)c1ccc(cc1)[C@H]2CN(C(=O)[C@@]23C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N)c6cncc7c6cccc7 |
−4.8
± 0.9
|
| 920 |
MIC-UNK-c85ea37c-3_2
|
|
C[NH+](C)c1ccc(cc1)[C@H]2CN(C(=O)[C@@]23C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N)c6cncc7c6cccc7 |
−4.8
± 0.9
|
| 921 |
MIC-UNK-c85ea37c-3_2
|
|
CN(C)c1ccc(cc1)[C@H]2CN(C(=O)[C@@]23C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N)c6c[nH+]cc7c6cccc7 |
−4.8
± 0.9
|
| 922 |
MIC-UNK-c85ea37c-2_2
|
|
CCC(=O)Nc1ccc(cc1)[C@H]2CN(C(=O)[C@@]23C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N)c6cncc7c6cccc7 |
−4.8
± 0.9
|
| 923 |
MIC-UNK-c85ea37c-2_2
|
|
CCC(=O)Nc1ccc(cc1)[C@H]2CN(C(=O)[C@@]23C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N)c6c[nH+]cc7c6cccc7 |
−4.8
± 0.9
|
| 924 |
ALP-POS-ecbed2ba-11_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCOCC6)C#N |
−4.6
± 0.9
|
| 925 |
ALP-POS-ecbed2ba-11_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCOCC6)C#N |
−4.6
± 0.9
|
| 926 |
MIK-ENA-e143773d-1_1
|
|
CC[C@@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−4.6
± 0.8
|
| 927 |
MIK-ENA-e143773d-1_1
|
|
CC[C@@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6 |
−4.6
± 0.8
|
| 928 |
MIK-ENA-17e27e9c-1_1
|
|
C[C@@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−4.6
± 0.7
|
| 929 |
MIK-ENA-17e27e9c-1_1
|
|
C[C@@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6 |
−4.6
± 0.7
|
| 930 |
ALP-POS-ecbed2ba-10_1
|
|
COC1CN(C1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−4.6
± 0.8
|
| 931 |
ALP-POS-ecbed2ba-10_1
|
|
COC1CN(C1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5c[nH+]cc6c5cccc6)Cl |
−4.6
± 0.8
|
| 932 |
MIK-ENA-0547b12c-1_2
|
|
CC[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−4.4
± 1.0
|
| 933 |
MIK-ENA-0547b12c-1_2
|
|
CC[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6 |
−4.4
± 1.0
|
| 934 |
MIC-UNK-257d841f-1_1
|
|
c1ccc2c(c1)cncc2N3C[C@@H]([C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)C7CC7 |
−4.4
± 0.8
|
| 935 |
MIC-UNK-257d841f-1_1
|
|
c1ccc2c(c1)c[nH+]cc2N3C[C@@H]([C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)C7CC7 |
−4.4
± 0.8
|
| 936 |
ALP-POS-ecbed2ba-13_1
|
|
CC(C)(CS(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl)C#N |
−4.4
± 0.9
|
| 937 |
ALP-POS-ecbed2ba-13_1
|
|
CC(C)(CS(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cccc5)Cl)C#N |
−4.4
± 0.9
|
| 938 |
EDJ-MED-3707c4bc-2_1
|
|
CC(C)(C)CS(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−4.4
± 0.7
|
| 939 |
EDJ-MED-3707c4bc-2_1
|
|
CC(C)(C)CS(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cccc5)Cl |
−4.4
± 0.7
|
| 940 |
MIK-ENA-2c0ad173-1_1
|
|
C[C@@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−4.3
± 0.8
|
| 941 |
MIK-ENA-2c0ad173-1_1
|
|
C[C@@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6 |
−4.3
± 0.8
|
| 942 |
EDJ-MED-ee81482e-4_1
|
|
c1cc2cncc(c2cc1OC3CCNCC3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−4
± 1
|
| 943 |
EDJ-MED-ee81482e-4_1
|
|
c1cc2c[nH+]cc(c2cc1OC3CCNCC3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−4
± 1
|
| 944 |
MAT-POS-50a80394-8_1
|
|
CC1(CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6)C |
−4.0
± 0.9
|
| 945 |
MAT-POS-50a80394-8_1
|
|
CC1(CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6)C |
−4.0
± 0.9
|
| 946 |
LUO-POS-ed2cfb03-2_1
|
|
CNS(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−4.0
± 0.8
|
| 947 |
LUO-POS-ed2cfb03-2_1
|
|
CNS(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cccc5)Cl |
−4.0
± 0.8
|
| 948 |
MIK-ENA-be04d1d4-1_2
|
|
CC[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−4.0
± 0.9
|
| 949 |
MIK-ENA-be04d1d4-1_2
|
|
CC[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6 |
−4.0
± 0.9
|
| 950 |
MAT-POS-50a80394-1_1
|
|
C[C@@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−3.9
± 0.7
|
| 951 |
MAT-POS-50a80394-1_1
|
|
C[C@@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6 |
−3.9
± 0.7
|
| 952 |
MIC-UNK-c85ea37c-1_2
|
|
c1ccc2c(c1)cncc2N3C[C@H]([C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)CC7CCCCC7 |
−4
± 1
|
| 953 |
MIC-UNK-c85ea37c-1_2
|
|
c1ccc2c(c1)c[nH+]cc2N3C[C@H]([C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)CC7CCCCC7 |
−4
± 1
|
| 954 |
MAT-POS-40ad851a-1_2
|
|
C[N@H+]1CCC[C@H]1COc2ccc3cncc(c3c2)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−3.7
± 0.8
|
| 955 |
MAT-POS-40ad851a-1_2
|
|
C[N@]1CCC[C@@H]1COc2ccc3cncc(c3c2)N4CC[C@@]5(C4=O)C[N@@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−3.7
± 0.8
|
| 956 |
MAT-POS-40ad851a-1_2
|
|
C[N@H+]1CCC[C@H]1COc2ccc3c[nH+]cc(c3c2)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−3.7
± 0.8
|
| 957 |
ALP-POS-ecbed2ba-21_1
|
|
C[N@](CCOC)S(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−3.7
± 0.9
|
| 958 |
ALP-POS-ecbed2ba-21_1
|
|
C[N@@](CCOC)S(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cccc5)Cl |
−3.7
± 0.9
|
| 959 |
MIK-ENA-8063e9dc-1_1
|
|
CN(C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−3.6
± 0.9
|
| 960 |
MIK-ENA-8063e9dc-1_1
|
|
C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−3.6
± 0.9
|
| 961 |
MIK-ENA-8063e9dc-1_1
|
|
C[NH+](C)CCOc1ccc2c[nH+]cc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−3.6
± 0.9
|
| 962 |
MAT-POS-50a80394-1_2
|
|
C[C@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−3.6
± 0.8
|
| 963 |
MAT-POS-50a80394-1_2
|
|
C[C@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6 |
−3.6
± 0.8
|
| 964 |
EDJ-MED-4138fde9-7_1
|
|
C[NH+]1CC(C1)(CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl)C#N |
−3.6
± 0.9
|
| 965 |
EDJ-MED-4138fde9-7_1
|
|
CN1CC(C1)(CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl)C#N |
−3.6
± 0.9
|
| 966 |
EDJ-MED-4138fde9-7_1
|
|
CN1CC(C1)(CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5c[nH+]cc6c5cccc6)Cl)C#N |
−3.6
± 0.9
|
| 967 |
MAT-POS-40ad851a-4_1
|
|
CN(C)CCCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−3.5
± 0.9
|
| 968 |
MAT-POS-40ad851a-4_1
|
|
C[NH+](C)CCCOc1ccc2c[nH+]cc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−3.5
± 0.9
|
| 969 |
MAT-POS-40ad851a-4_1
|
|
C[NH+](C)CCCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−3.5
± 0.9
|
| 970 |
ALP-POS-ecbed2ba-22_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)CC#N |
−3.5
± 0.8
|
| 971 |
ALP-POS-ecbed2ba-22_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)CC#N |
−3.5
± 0.8
|
| 972 |
MIC-UNK-c85ea37c-3_1
|
|
CN(C)c1ccc(cc1)[C@@H]2CN(C(=O)[C@@]23C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N)c6cncc7c6cccc7 |
−3.4
± 0.9
|
| 973 |
MIC-UNK-c85ea37c-3_1
|
|
C[NH+](C)c1ccc(cc1)[C@@H]2CN(C(=O)[C@@]23C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N)c6cncc7c6cccc7 |
−3.4
± 0.9
|
| 974 |
MIC-UNK-c85ea37c-3_1
|
|
CN(C)c1ccc(cc1)[C@@H]2CN(C(=O)[C@@]23C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N)c6c[nH+]cc7c6cccc7 |
−3.4
± 0.9
|
| 975 |
PET-UNK-94036022-6_1
|
|
C=C1C(=O)[C@@]2(C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
−3
± 1
|
| 976 |
ALP-POS-ecbed2ba-9_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)N6CC(C6)C#N |
−3
± 1
|
| 977 |
ALP-POS-ecbed2ba-9_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)N6CC(C6)C#N |
−3
± 1
|
| 978 |
MIK-ENA-17e27e9c-1_2
|
|
C[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−3.0
± 0.8
|
| 979 |
MIK-ENA-17e27e9c-1_2
|
|
C[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6 |
−3.0
± 0.8
|
| 980 |
EDJ-MED-468565e0-2_1
|
|
c1cc2cncc(c2cc1OCC[NH+]3CCOCC3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−3.0
± 0.8
|
| 981 |
EDJ-MED-468565e0-2_1
|
|
c1cc2c[nH+]cc(c2cc1OCCN3CCOCC3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−3.0
± 0.8
|
| 982 |
EDJ-MED-468565e0-2_1
|
|
c1cc2c[nH+]cc(c2cc1OCC[NH+]3CCOCC3)N4CC[C@@]5(C4=O)C[N@@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−3.0
± 0.8
|
| 983 |
EDJ-MED-468565e0-2_1
|
|
c1cc2cncc(c2cc1OCCN3CCOCC3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−3.0
± 0.8
|
| 984 |
LUO-POS-d1147590-1_1
|
|
CN1CCC(CC1)Oc2ccc3cncc(c3c2)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−3
± 1
|
| 985 |
LUO-POS-d1147590-1_1
|
|
C[NH+]1CCC(CC1)Oc2ccc3cncc(c3c2)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−3
± 1
|
| 986 |
LUO-POS-d1147590-1_1
|
|
C[NH+]1CCC(CC1)Oc2ccc3c[nH+]cc(c3c2)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−3
± 1
|
| 987 |
MAT-POS-50a80394-2_1
|
|
CC[C@@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−2.8
± 0.5
|
| 988 |
MAT-POS-50a80394-2_1
|
|
CC[C@@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6 |
−2.8
± 0.5
|
| 989 |
LUO-POS-f7b1afe6-2_1
|
|
CC1(CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6)C |
−3
± 1
|
| 990 |
LUO-POS-f7b1afe6-2_1
|
|
CC1(CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6)C |
−3
± 1
|
| 991 |
MIK-ENA-623fe2a6-1_2
|
|
C[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−2.6
± 0.9
|
| 992 |
MIK-ENA-623fe2a6-1_2
|
|
C[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6 |
−2.6
± 0.9
|
| 993 |
EDJ-MED-ee81482e-3_1
|
|
C[NH+](C)C[C@@H](COc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)O |
−2
± 1
|
| 994 |
EDJ-MED-ee81482e-3_1
|
|
CN(C)C[C@@H](COc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)O |
−2
± 1
|
| 995 |
EDJ-MED-ee81482e-3_1
|
|
CN(C)C[C@@H](COc1ccc2c[nH+]cc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)O |
−2
± 1
|
| 996 |
EDJ-MED-ee81482e-3_1
|
|
C[NH+](C)C[C@@H](COc1ccc2c[nH+]cc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)O |
−2
± 1
|
| 997 |
MAT-POS-40ad851a-2_2
|
|
CC[N@H+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−2
± 1
|
| 998 |
MAT-POS-40ad851a-2_2
|
|
CC[N@H+](C)CCOc1ccc2c[nH+]cc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−2
± 1
|
| 999 |
MIC-UNK-c85ea37c-2_1
|
|
CCC(=O)Nc1ccc(cc1)[C@@H]2CN(C(=O)[C@@]23C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N)c6c[nH+]cc7c6cccc7 |
−2
± 1
|
| 1000 |
MIC-UNK-c85ea37c-2_1
|
|
CCC(=O)Nc1ccc(cc1)[C@@H]2CN(C(=O)[C@@]23C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N)c6cncc7c6cccc7 |
−2
± 1
|