| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 801 |
ALP-POS-ecbed2ba-2_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCS(=O)(=O)CC6)C#N |
−4.4
± 0.8
|
| 802 |
ALP-POS-ecbed2ba-2_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCS(=O)(=O)CC6)C#N |
−4.4
± 0.8
|
| 803 |
VLA-UNK-61877630-8_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(c(c5)F)Cl)S(=O)(=O)CC6(CC6)C#N |
−4.3
± 0.9
|
| 804 |
VLA-UNK-61877630-8_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(c(c5)F)Cl)S(=O)(=O)CC6(CC6)C#N |
−4.3
± 0.9
|
| 805 |
ALP-POS-ecbed2ba-20_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)N6CCC6 |
−4
± 1
|
| 806 |
ALP-POS-ecbed2ba-20_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)N6CCC6 |
−4
± 1
|
| 807 |
EDJ-MED-dfa1d800-4_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)OCCN6CCC(CC6)(F)F)c7cc(ccc7C2=O)Cl |
−4.2
± 0.3
|
| 808 |
EDJ-MED-dfa1d800-4_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+]6CCC(CC6)(F)F)c7cc(ccc7C2=O)Cl |
−4.2
± 0.3
|
| 809 |
EDJ-MED-dfa1d800-4_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4c[nH+]cc5c4cc(cc5)OCC[NH+]6CCC(CC6)(F)F)c7cc(ccc7C2=O)Cl |
−4.2
± 0.3
|
| 810 |
EDJ-MED-dfa1d800-4_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4c[nH+]cc5c4cc(cc5)OCCN6CCC(CC6)(F)F)c7cc(ccc7C2=O)Cl |
−4.2
± 0.3
|
| 811 |
VLA-UNK-61877630-10_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C(F)(F)F |
−4.1
± 0.8
|
| 812 |
VLA-UNK-61877630-10_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C(F)(F)F |
−4.1
± 0.8
|
| 813 |
MAT-POS-40ad851a-1_3
|
|
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 |
−3.9
± 0.8
|
| 814 |
MAT-POS-40ad851a-1_3
|
|
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 |
−3.9
± 0.8
|
| 815 |
EDJ-MED-3707c4bc-1_1
|
|
CC(C)CS(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−3.9
± 0.8
|
| 816 |
EDJ-MED-3707c4bc-1_1
|
|
CC(C)CS(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cccc5)Cl |
−3.9
± 0.8
|
| 817 |
JOH-MSK-1f2dff76-4_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CNCc5c4cc(cc5)Cl |
−3.9
± 0.4
|
| 818 |
PET-UNK-94036022-5_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)Cl |
−3.8
± 0.6
|
| 819 |
ALP-POS-ecbed2ba-17_1
|
|
C[N@](CC#N)S(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−3.8
± 0.8
|
| 820 |
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 |
−3.8
± 0.8
|
| 821 |
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 |
−3.8
± 0.9
|
| 822 |
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 |
−3.8
± 0.9
|
| 823 |
MAT-POS-38eb6498-1_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
|
| 824 |
MAT-POS-38eb6498-1_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
|
| 825 |
MAT-POS-38eb6498-1_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
|
| 826 |
MAT-POS-1a788f51-4_1
|
|
CC(C)(C)NCCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−3.6
± 1.0
|
| 827 |
MAT-POS-1a788f51-4_1
|
|
CC(C)(C)NCCOc1ccc2c[nH+]cc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−3.6
± 1.0
|
| 828 |
JOH-MSK-51c67e7d-1_1
|
|
C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl |
−3.5
± 0.4
|
| 829 |
JOH-MSK-51c67e7d-1_1
|
|
C[N@]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl |
−3.5
± 0.4
|
| 830 |
MIK-ENA-794411b8-1_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−3.4
± 0.3
|
| 831 |
MIK-ENA-794411b8-1_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3c[nH+]cc4c3cccc4)c5cc(ccc5C1=O)Cl |
−3.4
± 0.3
|
| 832 |
ALP-POS-ecbed2ba-5_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6CS(=O)(=O)C6 |
−3
± 1
|
| 833 |
ALP-POS-ecbed2ba-5_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6CS(=O)(=O)C6 |
−3
± 1
|
| 834 |
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 |
−3
± 1
|
| 835 |
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 |
−3
± 1
|
| 836 |
LUO-POS-ed2cfb03-1_1
|
|
C[NH+]1CCN(CC1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−3
± 1
|
| 837 |
LUO-POS-ed2cfb03-1_1
|
|
CN1CCN(CC1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−3
± 1
|
| 838 |
LUO-POS-ed2cfb03-1_1
|
|
C[NH+]1CCN(CC1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5c[nH+]cc6c5cccc6)Cl |
−3
± 1
|
| 839 |
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 |
−3.1
± 0.7
|
| 840 |
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 |
−3.1
± 0.7
|
| 841 |
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
|
| 842 |
EDJ-MED-976a33d5-3_1
|
|
CNC(=O)C1(CC1)[N@@]2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl |
−3.0
± 0.8
|
| 843 |
EDJ-MED-976a33d5-3_1
|
|
CNC(=O)C1(CC1)[N@@]2C[C@]3(CCN(C3=O)c4c[nH+]cc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl |
−3.0
± 0.8
|
| 844 |
EDG-MED-b1ef7fe3-2_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3c[nH+]cc4c3cc(cc4)F)c5cc(ccc5C1=O)Cl |
−3.0
± 0.5
|
| 845 |
EDG-MED-b1ef7fe3-2_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)F)c5cc(ccc5C1=O)Cl |
−3.0
± 0.5
|
| 846 |
PET-UNK-94036022-4_1
|
|
C#CC1(CC1)CS(=O)(=O)[N@@]2Cc3ccc(cc3[C@]4(C2)CC(=O)N(C4=O)c5cncc6c5cccc6)Cl |
−2.6
± 0.8
|
| 847 |
MIK-ENA-7066949b-1_1
|
|
C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−2.6
± 0.7
|
| 848 |
MIK-ENA-7066949b-1_1
|
|
CN(C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−2.6
± 0.7
|
| 849 |
MIK-ENA-7066949b-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 |
−2.6
± 0.7
|
| 850 |
EDJ-MED-b6c6ee2b-6_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3c[nH+]cc4c3cc(cc4)F)c5cc(ccc5C1=O)Cl |
−2.6
± 0.4
|
| 851 |
EDJ-MED-b6c6ee2b-6_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)F)c5cc(ccc5C1=O)Cl |
−2.6
± 0.4
|
| 852 |
PET-UNK-6af7266d-3_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6n[nH+]cs6 |
−2.5
± 0.6
|
| 853 |
PET-UNK-6af7266d-3_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6n[nH+]cs6 |
−2.5
± 0.6
|
| 854 |
MAT-POS-50a80394-7_1
|
|
CC1(CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5)C |
−2.4
± 0.3
|
| 855 |
MAT-POS-50a80394-7_1
|
|
CC1(CN(C(=O)[C@@]12C[N@@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5)C |
−2.4
± 0.3
|
| 856 |
MAT-POS-50a80394-7_1
|
|
CC1(CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)CC(=O)NC)c4c[nH+]cc5c4cccc5)C |
−2.4
± 0.3
|
| 857 |
MAT-POS-853c0ffa-10_1
|
|
C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)OC |
−2.4
± 0.7
|
| 858 |
MAT-POS-853c0ffa-10_1
|
|
C[NH+](C)CCOc1ccc2c[nH+]cc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)OC |
−2.4
± 0.7
|
| 859 |
MAT-POS-853c0ffa-10_1
|
|
CN(C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)OC |
−2.4
± 0.7
|
| 860 |
MAT-POS-38eb6498-2_1
|
|
CNC(=O)c1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−2.4
± 0.8
|
| 861 |
MAT-POS-38eb6498-2_1
|
|
CNC(=O)c1ccc2c[nH+]cc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−2.4
± 0.8
|
| 862 |
PET-UNK-94036022-13_1
|
|
C=C1C(=O)[C@@]2(C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
−2
± 1
|
| 863 |
EDJ-MED-7e491f08-2_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(c4cc(ccc4C2=O)Cl)C(=O)N(CC3(F)F)c5c[nH+]cc6c5cccc6 |
−2.3
± 0.8
|
| 864 |
EDJ-MED-7e491f08-2_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(c4cc(ccc4C2=O)Cl)C(=O)N(CC3(F)F)c5cncc6c5cccc6 |
−2.3
± 0.8
|
| 865 |
LUO-POS-f7b1afe6-2_1
|
|
CC1(CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6)C |
−2.2
± 0.9
|
| 866 |
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 |
−2.2
± 0.9
|
| 867 |
LUO-POS-8484f2d3-1_1
|
|
C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−2.2
± 0.7
|
| 868 |
LUO-POS-8484f2d3-1_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 |
−2.2
± 0.7
|
| 869 |
LUO-POS-8484f2d3-1_1
|
|
CN(C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−2.2
± 0.7
|
| 870 |
EDJ-MED-33064c06-6_1
|
|
C[NH+]1CC(C1)CNC(=O)CN2C[C@]3(CCN(C3=O)c4c[nH+]cc5c4cccc5)c6cc(ccc6C2=O)Cl |
−2.1
± 0.6
|
| 871 |
EDJ-MED-33064c06-6_1
|
|
CN1CC(C1)CNC(=O)CN2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−2.1
± 0.6
|
| 872 |
EDJ-MED-33064c06-6_1
|
|
C[NH+]1CC(C1)CNC(=O)CN2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−2.1
± 0.6
|
| 873 |
LUO-POS-f7b1afe6-4_1
|
|
CC1(CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5)C |
−2.0
± 0.4
|
| 874 |
LUO-POS-f7b1afe6-4_1
|
|
CC1(CN(C(=O)[C@@]12C[N@@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5)C |
−2.0
± 0.4
|
| 875 |
LUO-POS-f7b1afe6-4_1
|
|
CC1(CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)CC(=O)NC)c4c[nH+]cc5c4cccc5)C |
−2.0
± 0.4
|
| 876 |
MAT-POS-853c0ffa-19_1
|
|
CC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cc(cc6)OCC[NH+](C)C)Cl |
−1.8
± 0.9
|
| 877 |
MAT-POS-853c0ffa-19_1
|
|
CC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5c[nH+]cc6c5cc(cc6)OCC[NH+](C)C)Cl |
−1.8
± 0.9
|
| 878 |
MAT-POS-853c0ffa-19_1
|
|
CC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cc(cc6)OCCN(C)C)Cl |
−1.8
± 0.9
|
| 879 |
MAT-POS-be048f2c-7_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)C(=O)c6ccnn6C7CC7 |
−1.6
± 0.7
|
| 880 |
MAT-POS-be048f2c-7_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)C(=O)c6ccnn6C7CC7 |
−1.6
± 0.7
|
| 881 |
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 |
−1.5
± 0.6
|
| 882 |
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 |
−1.5
± 0.6
|
| 883 |
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 |
−1.5
± 0.6
|
| 884 |
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 |
−1.4
± 0.8
|
| 885 |
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 |
−1.4
± 0.8
|
| 886 |
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 |
−1.4
± 0.8
|
| 887 |
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 |
−1.4
± 0.8
|
| 888 |
MAT-POS-50a80394-8_1
|
|
CC1(CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6)C |
−1
± 1
|
| 889 |
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 |
−1
± 1
|
| 890 |
MAT-POS-e48723dc-1_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4c[nH+]cc5c4cccc5)c6cc(ccc6C2=O)Cl |
−1.1
± 0.5
|
| 891 |
MAT-POS-e48723dc-1_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−1.1
± 0.5
|
| 892 |
EDJ-MED-98c0a822-3_1
|
|
CNC(=O)C1(CCC1)N2C[C@]3(CCN(C3=O)c4c[nH+]cc5c4cccc5)c6cc(ccc6C2=O)Cl |
−1.1
± 0.7
|
| 893 |
EDJ-MED-98c0a822-3_1
|
|
CNC(=O)C1(CCC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−1.1
± 0.7
|
| 894 |
EDJ-MED-ee81482e-3_2
|
|
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 |
−1.1
± 0.8
|
| 895 |
EDJ-MED-ee81482e-3_2
|
|
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 |
−1.1
± 0.8
|
| 896 |
EDJ-MED-ee81482e-3_2
|
|
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 |
−1.1
± 0.8
|
| 897 |
EDJ-MED-ee81482e-3_2
|
|
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 |
−1.1
± 0.8
|
| 898 |
EDJ-MED-468565e0-3_1
|
|
c1cc2cncc(c2cc1OCC[NH+]3CCS(=O)(=O)CC3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−1.0
± 0.7
|
| 899 |
EDJ-MED-468565e0-3_1
|
|
c1cc2cncc(c2cc1OCCN3CCS(=O)(=O)CC3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−1.0
± 0.7
|
| 900 |
EDJ-MED-468565e0-3_1
|
|
c1cc2c[nH+]cc(c2cc1OCCN3CCS(=O)(=O)CC3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−1.0
± 0.7
|