Molecule Details

ALP-POS-fe871b40-15 View Submission
O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(F)cc2N1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(F)cc2N1
MW: 369.07
Fraction sp3: 0.11
HBA: 3
HBD: 2
Rotatable Bonds: 2
TPSA: 71.09
cLogP: 4.09
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

VLA-UNK-56836b69-1
0.790

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

MIC-UNK-8758c41d-3
0.790

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

ALP-POS-fe871b40-16
0.790

View
O=C1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

MAT-POS-43c25e9b-1
0.706

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O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

MAT-POS-43c25e9b-2
0.706

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O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

EDJ-MED-a6bd50ad-1
0.706

View
O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

MIC-UNK-45817b9b-1
0.706

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(F)c(F)c2N1

VLA-UNK-9a7dc93f-3
0.659

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Br)ccc2N1

MAT-POS-8d5af1ef-1
0.648

View
O=C(Nc1cncc2ccccc12)C1CCNc2cc(F)c(Cl)cc21

ALP-UNI-ba800595-2
0.633

View
O=C(Nc1cncc2ccccc12)C1CCNc2cc(F)c(Cl)cc21

ALP-POS-fe871b40-10
0.633

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O=C1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

ALF-EVA-b701bd13-6
0.615

View
O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2N1

MAT-POS-f39f51fd-1
0.611

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cnc2N1

ALP-POS-fe871b40-14
0.581

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N#Cc1cc(Cl)cc2c1NC(=O)CC2C(=O)Nc1cncc2ccccc12

ALP-POS-fe871b40-13
0.562

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21

RAL-THA-05e671eb-10
0.547

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21

ALP-POS-fe871b40-9
0.547

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21

ALP-POS-d91e0300-1
0.547

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-a13804f0-3
0.547

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O=C(Nc1cncc2ccccc12)[C@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-a13804f0-2
0.547

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CC(=O)N1Cc2cc(F)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-9b23ef84-3
0.541

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O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)Cc2cc(F)c(Cl)cc21

PET-UNK-1b92fa34-3
0.536

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O=C(Nc1cncc2ccccc12)C1CNc2cc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-4
0.533

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(F)cc21

ALP-UNI-3735e77e-3
0.521

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(F)cc21

RAL-THA-05e671eb-11
0.521

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O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-f9802937-8
0.516

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O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-5
0.516

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O=C(Nc1cncc2ccccc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-f9802937-9
0.516

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O=C(Nc1cncc2ccccc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-6
0.516

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O=C(Nc1cncc2ccccc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-3735e77e-4
0.516

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O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

DAR-DIA-9f765dc6-3
0.515

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

DAR-DIA-9f765dc6-1
0.515

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O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

DAR-DIA-9f765dc6-4
0.515

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CS(=O)(=O)N1Cc2cc(F)c(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-64942dd0-3
0.515

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CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(F)cc2C1=O

EDJ-MED-015fb6b4-3
0.515

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O=C(Nc1cncc2ccccc12)[C@@H]1CNc2ccc(Cl)cc21

MAR-UCB-6ab2ec87-1
0.511

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O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

PET-UNK-c0891748-6
0.505

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CNc1cc2c(cc1Cl)[C@H](C(=O)Nc1cncc3ccccc13)CCN2

ALF-EVA-82cf4849-1
0.505

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O=C(Nc1cncc2ccccc12)C1CCCNc2cc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-5
0.505

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

PET-UNK-c0891748-12
0.505

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O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(C3CC3)c(Cl)cc21

ALF-EVA-82cf4849-2
0.505

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N#Cc1c(Cl)c(Cl)cc2c1NCC[C@H]2C(=O)Nc1cncc2ccccc12

VLA-UNK-8e76d113-2
0.505

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc21

MIC-UNK-8758c41d-2
0.500

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CN1C(=O)CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-45817b9b-2
0.500

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O=C(Nc1cncc2ccccc12)[C@@H]1CN(c2ncno2)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-10
0.500

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O=C(Nc1cncc2ccccc12)[C@@H]1CN(c2ncon2)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-15
0.500

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CN(C)S(=O)(=O)N1Cc2cc(F)c(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-cf877e1d-1
0.500

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O=C(Nc1cncc2ccccc12)C1CCNc2nc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-3
0.495

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O=C(Nc1cncc2ccccc12)[C@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-2
0.495

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O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-1
0.495

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O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

MIC-UNK-91acba05-5
0.495

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O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

ALP-POS-477dc5b7-2
0.495

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O=C(Nc1cncc2ccccc12)C1CC=Nc2ccc(Cl)cc21

BEN-BAS-c2bc0d80-1
0.495

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N#Cc1c(F)c(Cl)cc2c1NCC[C@H]2C(=O)Nc1cncc2ccccc12

VLA-UNK-8e76d113-1
0.490

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O=C(Nc1cncc2ccccc12)C1CS(=O)(=O)Nc2ccc(Cl)cc21

ROB-UNI-322e8f70-2
0.490

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O=C(Nc1cncc2ccccc12)C1CC(F)(F)Oc2ccc(Cl)cc21

MAT-POS-2e8b2191-3
0.490

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O=C(Nc1cncc2ccccc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-14
0.490

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O=C(Nc1cncc2ccccc12)[C@H]1COc2c(Cl)cc(O)cc21

FRA-DIA-0fa076fe-2
0.489

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O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-bbbbc21a-2
0.489

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O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-f7918075-2
0.489

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O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-2
0.489

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O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-1
0.489

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O=C(Nc1cncc2ccccc12)[C@@H]1CN(c2nnco2)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-7
0.486

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CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(F)cc2S1(=O)=O

MIC-UNK-54748b58-4
0.486

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O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cc(Cl)cc21

RAL-THA-05e671eb-17
0.485

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O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

DAR-DIA-9f765dc6-5
0.480

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O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

DAR-DIA-9f765dc6-6
0.480

View
O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-865c3497-2
0.480

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

ROB-UNI-322e8f70-3
0.480

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

DAR-DIA-9f765dc6-2
0.480

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C[C@H]1CNc2cc(F)c(F)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

ROB-UNI-7b37d95b-1
0.480

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O=C(Nc1cncc2ccccc12)C1CC=Nc2c1[nH]c(Cl)cc2=O

BEN-BAS-c2bc0d80-4
0.480

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O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-865c3497-1
0.480

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-22e8b45a-1
0.480

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-91acba05-1
0.480

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O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-022eab87-1
0.479

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(F)cc(F)c21

MAT-POS-acfe5bae-6
0.475

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-34fc7f90-8
0.475

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(F)cc(F)c21

ALP-POS-f1807566-1
0.475

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CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-eb111c00-1
0.475

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-a02b439d-15
0.475

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CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MIC-UNK-91acba05-2
0.475

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

RAL-THA-05e671eb-2
0.474

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

RYA-UNI-6d7114fd-1
0.474

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

ALP-POS-869ac754-1
0.474

View
O=C(Nc1cncc2ccccc12)C1COc2ccc(F)cc21

ALF-EVA-ced740bd-4
0.474

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O=C(Nc1cncc2ccccc12)[C@H]1COc2c(Cl)cccc21

FRA-DIA-0fa076fe-1
0.473

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O=C(Nc1cncc2ccccc12)C1COc2c(Cl)cccc21

FRA-DIA-c7e803f4-1
0.473

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O=C1CC(N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CN1

EDJ-MED-43f8f7d6-8
0.472

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O=C1CC(N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CN1

EDJ-MED-12c4873b-8
0.472

View
O=C1C[C@H](N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CN1

RAL-THA-8f106089-1
0.472

View
O=C1C[C@@H](N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CN1

RAL-THA-8f106089-2
0.472

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CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

BEN-DND-f2e727cd-6
0.470

View
CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-1
0.470

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Cc1cc2c(cc1Cl)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-9
0.470

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O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2cc(Cl)c(Cl)cc21

MIC-UNK-8758c41d-1
0.469

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O=C(Nc1cncc2ccccc12)C1CNCc2ccc(Cl)cc21

BEN-DND-f2e727cd-5
0.469

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)ccc21

RAL-THA-05e671eb-3
0.469

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O=C(Nc1cncc2ccccc12)C1CCNc2c(Cl)cc(Cl)cc21

ALP-UNI-ba800595-1
0.469

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O=C(Nc1cncc2ccccc12)[C@H]1CNCc2ccc(Cl)cc21

MAT-POS-3ccb8ef6-2
0.469

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Discussion:

Contributor: Alpha Lee, PostEra - Thu, 28 Jan 2021 09:38:56 +0000