Molecule Details

NJA-MAN-b8640440-11 View Submission
O=C(CSc1ccccn1)N(CCCO)C1CCS(=O)(=O)C1
Molecular Properties
SMILES:
O=C(CSc1ccccn1)N(CCCO)C1CCS(=O)(=O)C1
MW: 344.09
Fraction sp3: 0.57
HBA: 6
HBD: 1
Rotatable Bonds: 7
TPSA: 87.57
cLogP: 0.57
Covalent Warhead: ✔️
Covalent Fragment: ✗

Long aliphatic chain

NC(=O)CCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-28
0.736

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NC(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-9
0.671

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COCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-45
0.662

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CC(C)(O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-34
0.662

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CS(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-39
0.662

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NS(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-51
0.653

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CNC(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-25
0.645

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O=C(CSc1ccccn1)N(CC1(O)CC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-17
0.645

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O=C(CSc1ccccn1)N(CC1COC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-18
0.645

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CC(=O)NCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-24
0.645

View
O=C(CSc1ccccn1)N(CC1CCO1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-20
0.636

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NC(=O)NCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-30
0.636

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CN(C)S(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-53
0.628

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O=C(CSc1ccccn1)N(OCCO)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-13
0.622

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CNS(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-52
0.620

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NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-41
0.611

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O=C(CSc1ccccn1)N(C1COC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-5
0.600

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O=C(CSc1ccccn1)N(C1CCCC1)C1CCS(=O)(=O)C1

NJA-MAN-b9fb953f-6
0.600

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CNN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-42
0.600

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CC(C)(O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-12
0.592

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O=C(CSc1ccccn1)N(C1CC(O)C1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-15
0.592

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1CCO1

NJA-MAN-b8640440-47
0.584

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O=C(CSc1ccccn1)N(c1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-44
0.584

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O=C(CSc1ccccn1)N(C1CCCCC1)C1CCS(=O)(=O)C1

NJA-MAN-b9fb953f-4
0.584

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O=C(CSc1ccccn1)N(c1ncccn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-68
0.579

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CS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-36
0.579

View
O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1nccn1

NJA-MAN-00c90aa2-32
0.579

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)CC1

NJA-MAN-b8640440-6
0.579

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NC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-10
0.577

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CC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-8
0.577

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(CO)CC1

NJA-MAN-b8640440-21
0.577

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NS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-37
0.571

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CC(C)(CO)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-33
0.570

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CC1(N(C(=O)CSc2ccccn2)C2CCS(=O)(=O)C2)COC1

NJA-MAN-b8640440-19
0.570

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)CCC1

NJA-MAN-b8640440-16
0.564

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CN(C)C(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-26
0.564

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1CCN1

NJA-MAN-b8640440-48
0.564

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CCC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-27
0.562

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O=C(CSc1ccccn1)N(C1CCOC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-14
0.562

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NS(=O)(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-40
0.562

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CN(N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1)S(C)(=O)=O

NJA-MAN-b8640440-50
0.562

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O=C(CSc1ccccn1)N(c1ccncc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-45
0.562

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cccc1

NJA-MAN-00c90aa2-3
0.557

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cccn1

NJA-MAN-00c90aa2-15
0.557

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CNC(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-7
0.557

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CNC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-31
0.556

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)COC1

NJA-MAN-b8640440-29
0.550

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CN(C(N)=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-32
0.550

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cnnc1

NJA-MAN-00c90aa2-30
0.550

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COC(C)(C)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-35
0.550

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O=C(CSc1ccccn1)N(c1ccoc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-4
0.549

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O=C(CSc1ccccn1)N(c1cccs1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-7
0.549

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O=C(CSc1ccccn1)N(c1ccn[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-14
0.549

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O=C(CSc1ccccn1)N(c1ccon1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-20
0.549

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O=C(CSc1ccccn1)N(c1ncc[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-11
0.549

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1CCCO1

NJA-MAN-b8640440-22
0.549

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O=C(CSc1ccccn1)N(c1ccc[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-2
0.549

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O=C(CSc1ccccn1)N(c1ncncn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-72
0.543

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CNS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-38
0.543

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COC1(N(C(=O)CSc2ccccn2)C2CCS(=O)(=O)C2)CC1

NJA-MAN-b8640440-23
0.543

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O=C(CSc1ccccn1)N(c1cc[nH]c1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-1
0.542

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O=C(CSc1ccccn1)N(c1ncco1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-19
0.537

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O=C(CSc1ccccn1)N(c1ncno1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-35
0.537

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O=C(CSc1ccccn1)N(c1cncnc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-66
0.537

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O=C(CSc1ccccn1)N(c1cocn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-17
0.537

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O=C(CSc1ccccn1)N(c1nccs1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-25
0.537

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O=C(CSc1ccccn1)N(c1ccns1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-28
0.537

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O=C(CSc1ccccn1)N(c1ccco1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-5
0.530

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cnnn1

NJA-MAN-00c90aa2-42
0.530

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1ccnc1

NJA-MAN-00c90aa2-10
0.530

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O=C(CSc1ccccn1)N(c1ncsn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-38
0.530

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O=C(CSc1ccccn1)N(c1cccnn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-71
0.530

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O=C(CSc1ccccn1)N(c1ccno1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-22
0.530

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O=C(CSc1ccccn1)N(c1cc[nH]n1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-12
0.530

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O=C(CSc1ccccn1)N(c1ncon1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-34
0.530

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O=C(CSc1ccccn1)N(c1cccnc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-43
0.530

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O=C(CSc1ccccn1)N(c1ccnnc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-70
0.530

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O=C(CSc1ccccn1)N(c1ccnc(=O)[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-59
0.529

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O=C(CSc1ccccn1)N(c1cscn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-23
0.524

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O=C(CSc1ccccn1)N(c1ccsn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-26
0.524

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O=C(CSc1ccccn1)N(c1nncs1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-37
0.524

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O=C(CSc1ccccn1)N(c1ccncn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-67
0.524

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O=C(CSc1ccccn1)N(c1cnsc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-27
0.524

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O=C(CSc1ccccn1)N(c1ccsc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-6
0.524

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O=C(CSc1ccccn1)N(c1c[nH]cn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-8
0.524

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O=C(CSc1ccccn1)N(c1cn[nH]c1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-13
0.524

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O=C(CSc1ccccn1)N(c1cnco1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-18
0.524

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O=C(CSc1ccccn1)N(c1cn[nH]n1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-31
0.524

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O=C(CSc1ccccn1)N(c1cnon1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-36
0.524

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O=C(CSc1ccccn1)N(c1ncns1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-39
0.524

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O=C(CSc1ccccn1)N(c1cnsn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-40
0.524

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O=C(CSc1ccccn1)N(c1cnccn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-69
0.524

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O=C(CSc1ccccn1)N(c1ccn[nH]c1=O)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-52
0.523

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O=C(CSc1ccccn1)N(c1ccc(=O)[nH]c1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-46
0.523

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O=C(CSc1ccccn1)N(c1cnc[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-9
0.518

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O=C(CSc1ccccn1)N(c1cnoc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-21
0.518

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O=C(CSc1ccccn1)N(c1nnn[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-41
0.518

View
O=C(CSc1ccccn1)N(c1cncs1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-24
0.518

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O=C(CSc1ccccn1)N(c1nnc[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-29
0.518

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O=C(CSc1ccccn1)N(c1nnco1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-33
0.518

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Discussion:

Contributor: Njabulo Gumede, Mangosuthu University of Technology - Thu, 18 Jun 2020 22:43:21 +0000