Molecule Details

MAR-TRE-f5c2d31c-16 View Submission
Cc1sc2nc(SCC(=O)NCCO)nc(N)c2c1C
Molecular Properties
SMILES:
Cc1sc2nc(SCC(=O)NCCO)nc(N)c2c1C
MW: 312.07
Fraction sp3: 0.42
HBA: 7
HBD: 3
Rotatable Bonds: 5
TPSA: 101.13
cLogP: 1.09
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Enamine SCR: Z2239045304
Mcule: MCULE-6313661009
MolPort: MolPort-000-417-370

aniline

Long aliphatic chain

Cc1sc2nc(SCC(=O)NCCO)nc(N)c2c1C

MAR-TRE-f5c2d31c-16
1.000

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Cc1sc2nc(SCc3ccc(C(=O)NCCO)cc3)nc(N)c2c1C

MAR-TRE-f5c2d31c-73
0.577

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Nc1nc(SCC(=O)NCCO)nc2sc3c(c12)CCCC3

MAR-TRE-f5c2d31c-21
0.560

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Nc1nc(SCC(=O)NCCCN2CCOCC2)nc2sc3c(c12)CCC3

MAR-TRE-fd17a9b8-87
0.385

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Cc1sc2nc(CCNC(=O)CSc3ccccn3)[nH]c(=O)c2c1C

MAR-TRE-c8530538-58
0.351

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N#Cc1cnc(SCC(=O)NCCc2ccccc2)nc1N

MAR-TRE-0fda4e82-1
0.303

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COC(=O)c1ccc(CNC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)o1

MAR-TRE-fd17a9b8-88
0.303

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Cc1sc2nc(CCNC(=O)CNc3cccnc3)[nH]c(=O)c2c1C

MAR-TRE-c8530538-80
0.289

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Cc1sc2nc(SCC#N)[nH]c(=O)c2c1C

MAR-TRE-1c920f6f-33
0.278

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Cc1sc2nc(CSCC(=O)Nc3cccnc3)[nH]c(=O)c2c1C

MAR-TRE-f6f5f473-71
0.276

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Cc1sc2nc(CSCC(=O)Nc3cccnc3)nc(O)c2c1C

MAR-TRE-f6f5f473-85
0.271

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Cc1ncc(CO)c(CNCCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1O

MAR-TRE-c8530538-48
0.260

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Cc1nc(SCC#N)c2c(C)c(C)sc2n1

MAR-TRE-1c920f6f-40
0.253

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Cc1sc2nc(CCNc3cc(Cl)c4cc[nH]c4n3)[nH]c(=O)c2c1C

MAR-TRE-c8530538-30
0.245

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Cc1sc2nc(CCNc3ccc4cc[nH]c4n3)[nH]c(=O)c2c1C

MAR-TRE-c8530538-34
0.245

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Cc1sc2[nH]c(CCC(=O)Nc3ccc(N)nc3)nc(=O)c2c1C

MAR-TRE-74c6519b-12
0.245

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N#Cc1cnc(SCC(=O)Nc2nccs2)nc1N

MAR-TRE-6c5ef77a-22
0.244

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Cc1cc(O)nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1

MAR-TRE-f5c2d31c-84
0.239

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Cc1nc(SCC(=O)Nc2sc(C)c(C)c2C#N)[nH]c(=O)c1CCO

MAR-TRE-a3327163-2
0.237

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N#Cc1cnc(SCC(=O)Nc2ccccc2F)nc1N

MAR-TRE-a3327163-46
0.237

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COc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1

MAR-TRE-f5c2d31c-97
0.236

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Cc1sc2nc(SCc3cccc(C#N)c3)n(C)c(=O)c2c1C

MAR-TRE-14ce9fd6-16
0.235

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Cc1ccc(C)c(NC(=O)CSc2nc(C)cc(O)n2)c1

MAR-TRE-f5c2d31c-75
0.233

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Cc1cc(C(=O)CSc2ncc(C#N)c(N)n2)c(C)n1C

MAR-TRE-6c5ef77a-1
0.233

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Cc1nnc(SCC(=O)NCc2ccc3c(c2)CCC(=O)N3)s1

MAR-TRE-fd17a9b8-40
0.232

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Cc1sc2ncn(CCC#N)c(=O)c2c1C

MAR-TRE-1c920f6f-35
0.226

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CCc1nc(SCC(=O)NCCOC)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-3
0.226

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CCCOc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1

MAR-TRE-6c5ef77a-35
0.224

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O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)NCCCO

MAR-TRE-fd17a9b8-66
0.224

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O=C(CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O)NCCO

EDG-MED-e300b289-1
0.219

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Cc1cc(O)nc(SCC(=O)Nc2ccc(I)cc2)n1

MAR-TRE-f5c2d31c-44
0.216

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N#Cc1cnc(SCC(=O)Nc2ccc(Cl)c(Br)c2)nc1N

MAR-TRE-6c5ef77a-45
0.214

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O=C(Cn1cc(NC(=O)c2cncnc2)cn1)NCCO

MAR-TRE-c317dd82-91
0.213

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Cc1cc2c(=O)[nH]c(CSCC(=O)NCc3cccnc3)nc2s1

MAR-TRE-fd17a9b8-80
0.212

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Cc1cc(=O)[nH]c(CCNC(=O)CCc2cccnc2)n1

MAR-TRE-c8530538-17
0.208

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Cc1cccc(SCC(=O)NCCNC(=O)c2cccc(F)c2)c1

AAR-UNI-c25c2f1e-94
0.208

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CCc1nc(SCC(=O)NCCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-24
0.208

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N#Cc1cnc(SCC(=O)N2CCCC2)nc1N

MAR-TRE-6c5ef77a-8
0.207

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Cc1cc(O)nc(SCC(=O)Nc2ccccc2Br)n1

MAR-TRE-f5c2d31c-49
0.207

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COc1ccc(Cl)cc1NC(=O)CSc1nc(N)cc(O)n1

MAR-TRE-f5c2d31c-94
0.206

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Cc1cc(=O)[nH]c(CCNC(=O)c2ccc3nccn3c2)n1

MAR-TRE-c8530538-70
0.206

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O=C(NCCO)C(=O)NCCc1nc(O)sc1CCl

MAR-TRE-aca67d11-17
0.205

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Cc1nnc(SCC(=O)Nc2ccc(C#N)cc2)s1

MAR-TRE-0fda4e82-81
0.205

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CCc1c(C)nc(SCC(=O)Nc2ccc(OC)cc2)nc1O

MAR-TRE-f5c2d31c-76
0.204

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CCOC(=O)c1sc(NC(=O)CSc2ncccn2)c(C#N)c1C

MAR-TRE-a3327163-34
0.204

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CCOC(=O)c1c(NC(=O)CSc2nc(C)c3c(n2)CCCC3)sc2c1CCCC2

MAR-TRE-f5c2d31c-71
0.202

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Cc1cc(C)nc(SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1

MAR-TRE-f5c2d31c-65
0.200

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CC(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1

MAR-TRE-7f7bb9f0-63
0.200

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Nc1ccc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-89
0.200

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CC(C)(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1

MAR-TRE-9c797165-33
0.198

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Cc1nnc(SCC(=O)Nc2sccc2C#N)s1

MAR-TRE-a3327163-50
0.198

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O=C(Cc1ccc(NC(=O)c2cncnc2)cc1)NCCO

MAR-TRE-4f781e27-12
0.195

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Cc1ccc(SCC(=O)NCCCn2nc3ccccn3c2=O)cc1

AAR-UNI-c25c2f1e-85
0.194

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O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cccnc1

KEI-TRE-d5e2018a-51
0.194

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CCc1nc(SCC(=O)NCC(C)C)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-4
0.194

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O=C(CSc1nc(O)cc(O)n1)Nc1ccc(Cl)cc1Cl

MAR-TRE-f5c2d31c-14
0.193

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Cc1cc2c(=O)n(C)c(SCC#N)nc2s1

MAR-TRE-0fda4e82-35
0.193

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CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-36
0.192

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Cc1ccnc(SCC(=O)Nc2sccc2C#N)n1

MAR-TRE-a3327163-20
0.191

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CC1(C)C(=O)NC(=O)N1CC(=O)Nc1ccc(N)nc1

MAR-TRE-7f7bb9f0-20
0.191

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Cc1cc(C)c(C#N)c(SCC(=O)NCC(=O)O)n1

MAR-TRE-a3327163-11
0.191

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Cc1sc(NC(=O)CCCC(=O)O)c(C#N)c1C

MAR-TRE-14ce9fd6-56
0.190

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Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)Nc2ccc(N)nc2)cc1

MAR-TRE-74c6519b-29
0.190

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Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)s1

MAR-TRE-1c920f6f-41
0.190

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CCC(C(=O)O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-53
0.190

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CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)sc2c1CCCC2

MAR-TRE-f5c2d31c-32
0.190

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CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N

MAR-TRE-6c5ef77a-74
0.189

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CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1

MAR-TRE-f5c2d31c-100
0.189

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Cc1nc(CCNC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-e82e6c98-75
0.189

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O=C(CSc1nccc(O)n1)NCc1ccc2c(c1)OCO2

MAR-TRE-f5c2d31c-59
0.188

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Cc1nc(SCC(N)=O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-22
0.188

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Cc1nc(SCC(=O)O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-21
0.188

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Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[nH]c(=O)c1CCO

MAR-TRE-0fda4e82-61
0.188

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CCCc1cc(O)nc(SCC(=O)Nc2cccc(OC)c2)n1

MAR-TRE-f5c2d31c-15
0.186

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O=C(CSc1nc2ccccc2o1)NCCSCc1ccco1

MAT-POS-ea426761-4
0.186

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NC(=O)CSc1nc(SCC(N)=O)c2ccccc2n1

MAR-TRE-f5c2d31c-30
0.186

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Cc1sc(CNC(=O)c2cncnc2)nc1C(=O)O

MAR-TRE-e82e6c98-68
0.186

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Cc1ccc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-85
0.186

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O=C(O)CSC(=S)SCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-11
0.186

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Nc1cc2cccc(C(=O)Sc3cncc(Br)c3)c2c(N)n1

JON-UIO-d041ac75-7
0.186

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Cc1nc(CCCNC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-e82e6c98-29
0.185

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Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)oc1C

MAR-TRE-0fda4e82-43
0.184

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Cc1cc2c(N)nc(=O)n(CC(=O)Nc3cccc(Cl)c3)c2s1

JAG-UCB-77729364-1
0.184

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CC(C)(C)C(=O)NCCC(=O)Nc1ccc(N)nc1

MAR-TRE-9c797165-70
0.184

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Cc1ccnc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-43
0.183

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Cc1ccc(N2CCOC2=O)cc1NC(=O)Cc1cnccc1Cl

BAR-COM-0f94fc3d-26
0.183

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CC(=O)Nc1ccc(NC(=O)CSc2nccc(O)n2)cc1

MAR-TRE-f5c2d31c-10
0.182

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C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(N)nc1)CS2

MAR-TRE-67513f76-31
0.182

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CCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-3e4e6814-58
0.181

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Cc1ccncc1CC(=O)Nc1cc(Cl)cc(C(N)=O)c1

NAU-LAT-3f5f3993-7
0.181

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Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)n1

MAR-TRE-1c920f6f-5
0.180

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Nc1ccccc1CNC(=O)CCSc1nc2ccccc2s1

AAR-UNI-c25c2f1e-76
0.180

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Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21

MAR-TRE-74c6519b-80
0.179

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COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccnc3)n2)cc1OC

KEI-TRE-d5e2018a-66
0.179

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COC(=O)CSc1nc(C)c(C)c(C)c1C#N

MAR-TRE-0fda4e82-19
0.179

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Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)[nH]c(=O)c1CCO

MAR-TRE-a3327163-27
0.179

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CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-f5c2d31c-6
0.178

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CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-47
0.178

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CCc1nc(SCC(=O)NCc2ccco2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-2
0.178

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N#Cc1cnc(SCC(=O)N2CCc3ccccc32)nc1N

MAR-TRE-0fda4e82-5
0.178

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 04 Jun 2020 21:41:54 +0000