Molecule Details

MAK-UNK-148caf23-2 View Submission
CCNc1cc(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)c(C#N)cn1
Molecular Properties
SMILES:
CCNc1cc(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)c(C#N)cn1
MW: 476.537
Fraction sp3: 0.12
HBA: 8
HBD: 2
Rotatable Bonds: 8
TPSA: 112.7
cLogP: 4.23678
Covalent Warhead: ✔️
Covalent Fragment: ✗

Activated haloaromatics

CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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CCNc1ccc(C#N)c(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)n1

MAK-UNK-148caf23-3
0.695

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CCNc1ncc(C#N)cc1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-4
0.679

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CCNc1ccc(C#N)cc1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-5
0.670

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CCNc1ccc(C#CNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)cn1

MAK-UNK-148caf23-1
0.613

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N#Cc1ccc(NCCNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)nc1

MAK-UNK-148caf23-8
0.575

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CC(CNc1ccc(C#N)cn1)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-9
0.566

View
CC(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)Nc1ccc(C#N)cn1

MAK-UNK-148caf23-7
0.565

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CCC(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)c1ccc(C#N)cn1

MAK-UNK-148caf23-6
0.561

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CN1CCCc2cc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-26
0.533

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CN1CCCc2c(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-28
0.533

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COC(=O)c1ccc(S(=O)(=O)NNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)cc1

MAK-UNK-de9577cf-1
0.509

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NS(=O)(=O)c1ccc(C(=O)OCNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)cc1

MAK-UNK-de9577cf-10
0.504

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CN1CCCc2ccc(S(N)(=O)=O)c(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c21

MAK-UNK-9a6be56d-27
0.504

View
O=C(CCl)N1Cc2ccccc2C(c2ccccc2NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)C1

MAK-UNK-702fb7d3-12
0.504

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CNCc1cc(-c2ccc(CNc3ccc(C#N)cn3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-21
0.500

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O=C(CCl)N1Cc2c(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-8
0.489

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COC(=O)c1ccc(S(=O)(=O)N(C)Cc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)cc1

MAK-UNK-de9577cf-2
0.482

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O=C(CCl)N1Cc2cccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c2C(c2ccccc2)C1

MAK-UNK-702fb7d3-11
0.481

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CC(C)C(C)(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-40
0.480

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CNCc1cc(-c2cc(CNc3ccc(C#N)cn3)ccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-22
0.479

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(CNc3ccc(C#N)cn3)c2)c1

MAK-UNK-148caf23-16
0.479

View
CC(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)OC(=O)c1ccc(S(N)(=O)=O)cc1

MAK-UNK-de9577cf-11
0.475

View
CC(C)N(C)C(=O)C1(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-38
0.472

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CNC(CNc1ccc(C#N)cn1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-10
0.471

View
CNCc1cc(-c2cccc(CNc3ccc(C#N)cn3)c2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-20
0.471

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(CNc3ccc(C#N)cn3)c2)c1

MAK-UNK-148caf23-18
0.471

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CC(C)N(C)C(=O)C1CCN(/C(=C\NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CCl)CC1

MAK-UNK-8fdbca50-34
0.469

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CC(C)N(C)C(=O)C1CCN(C(=O)C(Cl)NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CC1

MAK-UNK-8fdbca50-33
0.469

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CC1(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-32
0.468

View
CN1CC(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)Cc2ccc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-30
0.465

View
O=C(CCl)N1Cc2ccccc2C(c2ccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc2)C1

MAK-UNK-702fb7d3-14
0.462

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=CCNc2ccc(C#N)cn2)c2cccnc2)c1

MAK-UNK-148caf23-14
0.459

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(CNc3ccc(C#N)cn3)nc2)c1

MAK-UNK-148caf23-17
0.458

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CC(CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N(C)C(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-1
0.458

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CC(C)N(C)C(=O)C1CCN(C(=O)CCNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CC1

MAK-UNK-8fdbca50-32
0.457

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CN(C(=O)C1CCN(C(=O)CCl)CC1)C(C)(C)NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-41
0.457

View
NS(=O)(=O)c1ccc2c(c1)N(CNCc1cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c1)CCC2

MAK-UNK-9a6be56d-1
0.457

View
O=C(C(Cl)NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N1Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-2
0.455

View
O=S(=O)(c1cccnc1)n1cc(CN/C=C(\CCl)N2Cc3ccccc3C(c3ccccc3)C2)cc1-c1ccccc1F

MAK-UNK-702fb7d3-3
0.455

View
O=C(CCl)N1Cc2cc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)ccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-9
0.455

View
CC(C)N(C)C(=O)C1CCC(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)(C(=O)CCl)CC1

MAK-UNK-8fdbca50-35
0.454

View
CN1c2cc(S(N)(=O)=O)ccc2CCC1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-31
0.453

View
CN1CCC(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)c2ccc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-29
0.453

View
O=C(CCl)N1Cc2ccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-10
0.452

View
O=C(CCl)N1Cc2ccccc2C(c2cccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c2)C1

MAK-UNK-702fb7d3-13
0.449

View
CN1CCCc2ccc(S(N)(=O)=CNCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc21

MAK-UNK-9a6be56d-25
0.447

View
CC(C)N(C)/C(=C/NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-39
0.446

View
O=C(CCl)N1CC(c2ccccc2)c2ccccc2C1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-5
0.445

View
CC(C)N(C)C(=O)C1CCN(C(=O)CCl)C(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)C1

MAK-UNK-8fdbca50-36
0.444

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O=C(CCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N1Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-1
0.444

View
CC(C)N(CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-16
0.443

View
O=C(CCl)N1Cc2ccccc2C(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)(c2ccccc2)C1

MAK-UNK-702fb7d3-6
0.436

View
O=C(CCl)C1(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-4
0.436

View
O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-7
0.436

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2CNc2ccc(C#N)cn2)c1

MAK-UNK-148caf23-15
0.434

View
CC(C)N(C(=O)C1CCN(C(=O)CCl)CC1)C(C)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-17
0.434

View
CNCc1cc(-c2ccc(-c3ccccc3)cc2C)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-0955449e-32
0.434

View
CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-37
0.433

View
CNCc1cc(-c2c(F)cccc2CNc2ccc(C#N)cn2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-23
0.431

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CC(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-2
0.431

View
CC(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-8
0.423

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1CNc1ccc(C#N)cn1

MAK-UNK-148caf23-12
0.419

View
CNCc1cc(-c2ccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-7
0.419

View
CN1CCCc2ccc(S(=O)(=O)N(C)Cc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc21

MAK-UNK-9a6be56d-3
0.419

View
CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)c1CNc1ccc(C#N)cn1

MAK-UNK-148caf23-11
0.418

View
CN(CC(=O)N1Cc2ccccc2C(c2ccccc2)C1)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-17
0.418

View
CNN(c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)S(=O)(=O)c1ccc(C(=O)OC)cc1

MAK-UNK-de9577cf-3
0.417

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(OC(=O)c3ccc(S(N)(=O)=O)cc3)c2)c1

MAK-UNK-de9577cf-17
0.416

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2CNc2ccc(C#N)cn2)c1

MAK-UNK-148caf23-19
0.416

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)nc2)c1

MAK-UNK-de9577cf-19
0.410

View
C[N+](Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-19
0.407

View
CNCc1cc(-c2ccccc2NS(=O)(=O)c2ccc(C(=O)OC)cc2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-4
0.407

View
CNCc1cc(-c2ccc(-c3ccc(-n4cnn(CS(C)(=O)=O)c4=O)cc3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-0955449e-34
0.403

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=COC(=O)c2ccc(S(N)(=O)=O)cc2)c2cccnc2)c1

MAK-UNK-de9577cf-22
0.402

View
CNCc1cc(-c2ccc(N3CCCc4ccc(S(N)(=O)=O)cc43)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-22
0.402

View
C[N+](Cl)(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-18
0.401

View
CNCc1cc(-c2ccc(CCNC(=O)CNC(=O)c3cnc(C)s3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-0955449e-35
0.400

View
CNCc1cc(-c2ccccc2COC(=O)c2ccc(S(N)(=O)=O)cc2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-5
0.397

View
CNCc1cc(-c2cccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)c2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-6
0.397

View
CNCc1cc(-c2cc(OC(=O)c3ccc(S(N)(=O)=O)cc3)ccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-8
0.394

View
CNCc1cc(-c2ccc(-c3ccccc3)nc2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-0955449e-33
0.391

View
CNCc1cc(-c2cc(N3CCCc4ccc(S(N)(=O)=O)cc43)ccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-23
0.391

View
CNC(c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N(C(=O)C1CCN(C(=O)CCl)CC1)C(C)C

MAK-UNK-8fdbca50-18
0.391

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)c2)c1

MAK-UNK-de9577cf-20
0.390

View
CNC(OC(=O)c1ccc(S(N)(=O)=O)cc1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-12
0.389

View
CNCc1cc(-c2ccc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-28
0.388

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2OC(=O)c2ccc(S(N)(=O)=O)cc2)c1

MAK-UNK-de9577cf-16
0.388

View
CNC(Cl)(C(=O)N1Cc2ccccc2C(c2ccccc2)C1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-20
0.387

View
CNC(=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-21
0.387

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2OC(=O)c2ccc(S(N)(=O)=O)cc2)c1

MAK-UNK-de9577cf-21
0.380

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(N3CCCc4ccc(S(N)(=O)=O)cc43)c2)c1

MAK-UNK-9a6be56d-16
0.378

View
CNCc1cc(-c2ccc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-13
0.377

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(N3CCCc4ccc(S(N)(=O)=O)cc43)nc2)c1

MAK-UNK-9a6be56d-17
0.373

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1OC(=O)c1ccc(S(N)(=O)=O)cc1

MAK-UNK-de9577cf-15
0.373

View
CNC(c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-3
0.372

View
CNN(c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)S(=O)(=O)c1ccc2c(c1)N(C)CCC2

MAK-UNK-9a6be56d-4
0.371

View
CNCc1cc(-c2ccccc2NS(=O)(=O)c2ccc3c(c2)N(C)CCC3)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-6
0.371

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=NS(=O)(=O)c2ccc3c(c2)N(C)CCC3)c2cccnc2)c1

MAK-UNK-9a6be56d-5
0.370

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=CN2CCCc3ccc(S(N)(=O)=O)cc32)c2cccnc2)c1

MAK-UNK-9a6be56d-14
0.368

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)nc2)c1

MAK-UNK-8fdbca50-23
0.366

View

Discussion:

Contributor: Maksym Voznyy - Thu, 02 Apr 2020 01:37:46 +0000