| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 701 |
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 |
−5.9
± 1.0
|
| 702 |
JOH-MSK-51c67e7d-1_2
|
|
C[N@H+]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl |
−5.9
± 0.3
|
| 703 |
PET-UNK-94036022-11_1
|
|
C#CC1(CC1)CS(=O)(=O)[N@@]2Cc3ccc(cc3[C@]4(C2)CC(=O)N(C4=O)c5cncc6c5cccc6)Cl |
−5.9
± 0.7
|
| 704 |
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 |
−6
± 1
|
| 705 |
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 |
−6
± 1
|
| 706 |
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 |
−6
± 1
|
| 707 |
MAT-POS-853c0ffa-8_1
|
|
COC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5c(cc(c6)F)Cl)Cl |
−5.8
± 0.9
|
| 708 |
LUO-POS-f7b1afe6-4_2
|
|
CC1(CN(C(=O)[C@@]12C[N@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5)C |
−5.8
± 0.4
|
| 709 |
EDJ-MED-4138fde9-4_1
|
|
CNC(=O)C1(CC1)[N@@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cc(cc6)OCCNCC(F)(F)F)Cl |
−5.8
± 0.8
|
| 710 |
EDJ-MED-4138fde9-4_1
|
|
CNC(=O)C1(CC1)[N@@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cc(cc6)OCCNCC(F)(F)F)Cl |
−5.8
± 0.8
|
| 711 |
EDJ-MED-4138fde9-4_1
|
|
CNC(=O)C1(CC1)[N@@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5c[nH+]cc6c5cc(cc6)OCCNCC(F)(F)F)Cl |
−5.8
± 0.8
|
| 712 |
EDJ-MED-4138fde9-4_1
|
|
CNC(=O)C1(CC1)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5c[nH+]cc6c5cc(cc6)OCCNCC(F)(F)F)Cl |
−5.8
± 0.8
|
| 713 |
ALP-POS-ecbed2ba-1_1
|
|
CC1(CS(=O)(=O)C1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−5.8
± 0.8
|
| 714 |
ALP-POS-ecbed2ba-1_1
|
|
CC1(CS(=O)(=O)C1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5c[nH+]cc6c5cccc6)Cl |
−5.8
± 0.8
|
| 715 |
EDJ-MED-b6c6ee2b-4_1
|
|
c1cc2cncc(c2cc1Cl)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.8
± 0.8
|
| 716 |
MAT-POS-1bed62cf-3_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl |
−5.7
± 0.4
|
| 717 |
ALP-POS-ecbed2ba-4_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.7
± 0.9
|
| 718 |
ALP-POS-ecbed2ba-4_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.7
± 0.9
|
| 719 |
MAT-POS-853c0ffa-20_1
|
|
CC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cc(cc6)C(C)(C)O)Cl |
−5.7
± 0.7
|
| 720 |
MAT-POS-853c0ffa-20_1
|
|
CC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5c[nH+]cc6c5cc(cc6)C(C)(C)O)Cl |
−5.7
± 0.7
|
| 721 |
EDJ-MED-94fddcec-6_1
|
|
C[N@@](c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl)S(=O)(=O)C |
−5.6
± 0.5
|
| 722 |
VLA-UNK-61877630-3_2
|
|
CNC(=O)CN1[C@H]([C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl)C(F)(F)F |
−5.6
± 0.5
|
| 723 |
VLA-UNK-61877630-3_2
|
|
CNC(=O)CN1[C@H]([C@]2(CCN(C2=O)c3c[nH+]cc4c3cccc4)c5cc(ccc5C1=O)Cl)C(F)(F)F |
−5.6
± 0.5
|
| 724 |
EDJ-MED-5cd3920d-6_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C(F)(F)F |
−5.6
± 1.0
|
| 725 |
EDJ-MED-5cd3920d-6_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C(F)(F)F |
−5.6
± 1.0
|
| 726 |
EDJ-MED-accc2c4d-2_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)[C]6C[C]6C#N |
−5.6
± 0.8
|
| 727 |
EDJ-MED-accc2c4d-2_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)[C]6C[C]6C#N |
−5.6
± 0.8
|
| 728 |
ALP-POS-4483ae88-1_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CNS(=O)(=O)c5c4cc(cc5)Cl |
−5.6
± 0.4
|
| 729 |
ALP-POS-4483ae88-1_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)CNS(=O)(=O)c5c4cc(cc5)Cl |
−5.6
± 0.4
|
| 730 |
MAT-POS-1bed62cf-3_1
|
|
CNC(=O)C[N@@]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl |
−5.6
± 0.3
|
| 731 |
MAT-POS-1bed62cf-3_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl |
−5.6
± 0.3
|
| 732 |
ALP-POS-ecbed2ba-6_1
|
|
COC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−5.6
± 0.7
|
| 733 |
ALP-POS-ecbed2ba-6_1
|
|
COC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5c[nH+]cc6c5cccc6)Cl |
−5.6
± 0.7
|
| 734 |
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 |
−5.6
± 0.7
|
| 735 |
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 |
−5.6
± 0.7
|
| 736 |
LUO-POS-8484f2d3-2_1
|
|
C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.5
± 1.0
|
| 737 |
LUO-POS-8484f2d3-2_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 |
−5.5
± 1.0
|
| 738 |
LUO-POS-8484f2d3-2_1
|
|
CN(C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.5
± 1.0
|
| 739 |
JOH-MSK-1f2dff76-2_1
|
|
CNC(=O)C[N@@]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl |
−5.4
± 0.3
|
| 740 |
JOH-MSK-1f2dff76-2_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl |
−5.4
± 0.3
|
| 741 |
MIC-UNK-c85ea37c-1_1
|
|
c1ccc2c(c1)cncc2N3C[C@@H]([C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)CC7CCCCC7 |
−5.3
± 1.0
|
| 742 |
MIC-UNK-c85ea37c-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)CC7CCCCC7 |
−5.3
± 1.0
|
| 743 |
MIK-ENA-2c0ad173-1_2
|
|
C[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−5.3
± 1.0
|
| 744 |
MIK-ENA-2c0ad173-1_2
|
|
C[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6 |
−5.3
± 1.0
|
| 745 |
PET-UNK-626a1084-2_1
|
|
C#CCN1C[C@]2(CC(=O)N(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−5.2
± 0.3
|
| 746 |
VLA-UNK-5d8210f0-5_2
|
|
CNC(=O)C[N@@]1Cc2ccc(cc2[C@]3([C@@H]1C(F)F)CCN(C3=O)c4cncc5c4cccc5)Cl |
−5.2
± 0.6
|
| 747 |
VLA-UNK-5d8210f0-5_2
|
|
CNC(=O)C[N@@]1Cc2ccc(cc2[C@]3([C@@H]1C(F)F)CCN(C3=O)c4c[nH+]cc5c4cccc5)Cl |
−5.2
± 0.6
|
| 748 |
PET-UNK-94036022-12_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)Cl |
−5.2
± 0.8
|
| 749 |
LUO-POS-868e8996-9_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.1
± 0.8
|
| 750 |
EDJ-MED-4138fde9-4_2
|
|
CNC(=O)C1(CC1)[N@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cc(cc6)OCCNCC(F)(F)F)Cl |
−5.1
± 0.7
|
| 751 |
EDJ-MED-4138fde9-4_2
|
|
CNC(=O)C1(CC1)[N@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5c[nH+]cc6c5cc(cc6)OCCNCC(F)(F)F)Cl |
−5.1
± 0.7
|
| 752 |
ALP-POS-ecbed2ba-10_1
|
|
COC1CN(C1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−5
± 1
|
| 753 |
ALP-POS-ecbed2ba-10_1
|
|
COC1CN(C1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5c[nH+]cc6c5cccc6)Cl |
−5
± 1
|
| 754 |
MIK-ENA-e143773d-1_2
|
|
CC[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−5.1
± 0.9
|
| 755 |
MIK-ENA-e143773d-1_2
|
|
CC[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6 |
−5.1
± 0.9
|
| 756 |
EDJ-MED-4138fde9-8_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6COC6 |
−5.0
± 0.8
|
| 757 |
EDJ-MED-4138fde9-8_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6COC6 |
−5.0
± 0.8
|
| 758 |
JOH-MSK-4bb3d434-2_1
|
|
COC(=O)CN1C[C@]2(CC(=O)N(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−5.0
± 0.3
|
| 759 |
JOH-MSK-1f2dff76-3_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CNCc5c4cc(cc5)Cl |
−5.0
± 0.4
|
| 760 |
MIC-UNK-257d841f-2_2
|
|
c1ccc2c(c1)cncc2N3C[C@H]([C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)CC7CC7 |
−5.0
± 0.5
|
| 761 |
MIC-UNK-257d841f-2_2
|
|
c1ccc2c(c1)c[nH+]cc2N3C[C@H]([C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)CC7CC7 |
−5.0
± 0.5
|
| 762 |
MAT-POS-1a788f51-1_1
|
|
c1cc2cncc(c2cc1OCCO)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.0
± 0.8
|
| 763 |
MAT-POS-1a788f51-1_1
|
|
c1cc2c[nH+]cc(c2cc1OCCO)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.0
± 0.8
|
| 764 |
MIK-ENA-99706bb8-1_1
|
|
C[C@@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−4.9
± 0.7
|
| 765 |
MIK-ENA-99706bb8-1_1
|
|
C[C@@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6 |
−4.9
± 0.7
|
| 766 |
MAT-POS-40ad851a-5_1
|
|
c1cc2cncc(c2cc1OCCCN3CCCC3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−4.9
± 0.9
|
| 767 |
MAT-POS-40ad851a-5_1
|
|
c1cc2cncc(c2cc1OCCC[NH+]3CCCC3)N4CC[C@@]5(C4=O)C[N@@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−4.9
± 0.9
|
| 768 |
MAT-POS-40ad851a-5_1
|
|
c1cc2c[nH+]cc(c2cc1OCCC[NH+]3CCCC3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−4.9
± 0.9
|
| 769 |
MAT-POS-50a80394-7_2
|
|
CC1(CN(C(=O)[C@@]12C[N@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5)C |
−4.8
± 0.3
|
| 770 |
PET-UNK-94036022-2_1
|
|
C#CC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−4.8
± 0.8
|
| 771 |
PET-UNK-94036022-2_1
|
|
C#CC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5c[nH+]cc6c5cccc6)Cl |
−4.8
± 0.8
|
| 772 |
EDJ-MED-ee81482e-5_1
|
|
c1cc2cncc(c2cc1CN3CC4(C3)COC4)N5CC[C@@]6(C5=O)C[N@@](Cc7c6cc(cc7)Cl)S(=O)(=O)CC8(CC8)C#N |
−4.8
± 0.9
|
| 773 |
EDJ-MED-ee81482e-5_1
|
|
c1cc2c[nH+]cc(c2cc1C[NH+]3CC4(C3)COC4)N5CC[C@@]6(C5=O)C[N@@](Cc7c6cc(cc7)Cl)S(=O)(=O)CC8(CC8)C#N |
−4.8
± 0.9
|
| 774 |
EDJ-MED-ee81482e-5_1
|
|
c1cc2cncc(c2cc1C[NH+]3CC4(C3)COC4)N5CC[C@@]6(C5=O)C[N@@](Cc7c6cc(cc7)Cl)S(=O)(=O)CC8(CC8)C#N |
−4.8
± 0.9
|
| 775 |
EDJ-MED-5cd3920d-1_1
|
|
c1cc2cncc(c2cc1OC(F)F)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−4.8
± 0.9
|
| 776 |
EDJ-MED-5cd3920d-1_1
|
|
c1cc2c[nH+]cc(c2cc1OC(F)F)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−4.8
± 0.9
|
| 777 |
EDJ-MED-ede5c6cb-2_1
|
|
c1cc2c(cc1NS(=O)(=O)C3CC3)cncc2N4CC[C@@]5(C4=O)CCS(=O)(=O)c6c5cc(cc6)Cl |
−4.7
± 0.4
|
| 778 |
EDJ-MED-ede5c6cb-2_1
|
|
c1cc2c(cc1NS(=O)(=O)C3CC3)c[nH+]cc2N4CC[C@@]5(C4=O)CCS(=O)(=O)c6c5cc(cc6)Cl |
−4.7
± 0.4
|
| 779 |
MIK-ENA-0547b12c-1_1
|
|
CC[C@@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−4.7
± 0.6
|
| 780 |
MIK-ENA-0547b12c-1_1
|
|
CC[C@@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6 |
−4.7
± 0.6
|
| 781 |
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 |
−4.7
± 0.8
|
| 782 |
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 |
−4.7
± 0.8
|
| 783 |
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 |
−4.7
± 0.8
|
| 784 |
PET-UNK-626a1084-3_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC#N |
−4.6
± 0.2
|
| 785 |
EDJ-MED-dfa1d800-2_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+]6CCOCC6)c7cc(ccc7C2=O)Cl |
−4.6
± 0.4
|
| 786 |
EDJ-MED-dfa1d800-2_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)OCCN6CCOCC6)c7cc(ccc7C2=O)Cl |
−4.6
± 0.4
|
| 787 |
EDJ-MED-dfa1d800-2_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4c[nH+]cc5c4cc(cc5)OCC[NH+]6CCOCC6)c7cc(ccc7C2=O)Cl |
−4.6
± 0.4
|
| 788 |
EDJ-MED-dfa1d800-2_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4c[nH+]cc5c4cc(cc5)OCCN6CCOCC6)c7cc(ccc7C2=O)Cl |
−4.6
± 0.4
|
| 789 |
VLA-UNK-f2612802-1_2
|
|
CNC(=O)C[N@]1[C@H]([C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5S1(=O)=O)Cl)C(F)(F)F |
−4.6
± 0.7
|
| 790 |
VLA-UNK-f2612802-1_2
|
|
CNC(=O)C[N@@]1[C@H]([C@]2(CCN(C2=O)c3c[nH+]cc4c3cccc4)c5cc(ccc5S1(=O)=O)Cl)C(F)(F)F |
−4.6
± 0.7
|
| 791 |
MAT-POS-50a80394-3_2
|
|
CC(C)[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−4.6
± 0.8
|
| 792 |
MAT-POS-50a80394-3_2
|
|
CC(C)[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6 |
−4.6
± 0.8
|
| 793 |
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 |
−4.6
± 0.8
|
| 794 |
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 |
−4.6
± 0.8
|
| 795 |
VLA-UNK-5d8210f0-4_2
|
|
CNC(=O)C[N@@]1Cc2ccc(cc2[C@]3([C@@H]1C(F)(F)F)CCN(C3=O)c4cncc5c4cccc5)Cl |
−4.6
± 0.6
|
| 796 |
VLA-UNK-5d8210f0-4_2
|
|
CNC(=O)C[N@@]1Cc2ccc(cc2[C@]3([C@@H]1C(F)(F)F)CCN(C3=O)c4c[nH+]cc5c4cccc5)Cl |
−4.6
± 0.6
|
| 797 |
JOH-MSK-51c67e7d-2_1
|
|
C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl |
−4.5
± 0.5
|
| 798 |
JOH-MSK-51c67e7d-2_1
|
|
C[N@]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl |
−4.5
± 0.5
|
| 799 |
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 |
−4.4
± 0.9
|
| 800 |
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 |
−4.4
± 0.9
|