Molecule Details

LYN-UNI-c2dd631d-8 View Submission
COc1ccc2c(=O)c(C(=O)C(C)C)c(C(C)C)oc2c1
Molecular Properties
SMILES:
COc1ccc2c(=O)c(C(=O)C(C)C)c(C(C)C)oc2c1
MW: 288.14
Fraction sp3: 0.41
HBA: 4
HBD: 0
Rotatable Bonds: 4
TPSA: 56.51
cLogP: 3.76
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter14_thio_oxopyrylium_salt

Ketone

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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OCC1CN(Cc2ccccc2)CCO1

AAR-POS-0daf6b7e-30

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CCC(CC)c1cc(=O)c2ccc(OC)cc2o1

LYN-UNI-c2dd631d-1
0.377

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COc1ccc2c(=O)cc(-c3ccc(F)cc3)oc2c1

LYN-UNI-b265e4fd-2
0.356

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COc1ccc2c(=O)cc(-c3ccccc3)oc2c1

LYN-UNI-7bb260d6-3
0.347

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COc1ccc2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1

LYN-UNI-b265e4fd-6
0.342

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COc1ccc2c(=O)c(O)c(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)oc2c1

MAR-UNI-c84db004-20
0.330

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COc1ccc2c(=O)cc(CC3CCCCC3)oc2c1

LYN-UNI-7bb260d6-6
0.321

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COc1ccc2c(CSc3nnc(-c4ccoc4C)o3)cc(=O)oc2c1

KRI-MAR-d2e3ef86-8
0.312

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COc1ccc2c(=O)cc(C3CCCCC3)oc2c1

LYN-UNI-b265e4fd-8
0.312

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COc1ccc2c(=O)cc(-c3ccc(OCc4ccccc4)cc3)oc2c1

MAR-UNI-c84db004-7
0.302

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COc1ccc2c(=O)cc(-c3cc(OCc4ccccc4)ccc3OC)oc2c1

MAR-UNI-c84db004-2
0.272

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COc1ccc2oc(-c3ccccc3)cc(=O)c2c1

LYN-UNI-c2dd631d-15
0.256

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COc1ccc2oc(-c3ccc(C(F)(F)F)cc3)cc(=O)c2c1

LYN-UNI-7bb260d6-1
0.256

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COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)noc2c1

EDJ-MED-c8e7a002-1
0.256

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COc1ccc(C(=O)c2ccccc2O)c(O)c1

MAR-UCB-195bc32d-37
0.254

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COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1

MAR-TRE-ebcc4ad6-36
0.253

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O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)c1ccco1

MAT-POS-ea426761-18
0.253

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Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccco4)ccc3c2=O)c1

MAT-POS-ea426761-19
0.250

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COc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1

LYN-UNI-7bb260d6-11
0.250

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

ALE-ACE-2610ee4d-1
0.247

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

JOH-MSK-35a8745a-1
0.247

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-21
0.247

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COc1ccc(C2CC(=O)c3c(O)cc(OC)cc3O2)cc1

ALE-EST-30179844-1
0.247

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COc1ccc2cccc(CCNC(C)=O)c2c1

JOH-MSK-ec639444-3
0.244

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COc1ccc2oc(=O)c(C(=O)NCCO)cc2c1

MAR-TRE-fd17a9b8-57
0.238

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COC(=O)COc1ccc2c(=O)c(-c3csc(C)n3)coc2c1

MAT-POS-ea426761-23
0.234

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COc1ccc2oc(C3CC3)cc(=O)c2c1

LYN-UNI-c2dd631d-10
0.234

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COc1ccc2cc([C@H](C)C(=O)O)ccc2c1

EVA-UNK-a6bd3264-1
0.233

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COc1cccc(C(=O)c2nc(O)oc2CCl)c1

MAR-TRE-8a25d817-18
0.229

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COc1cc(OC)cc(C(=O)c2nc(O)oc2CCl)c1

MAR-TRE-8a25d817-74
0.228

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O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccco1

MAT-POS-ea426761-17
0.225

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COc1ccc(OC)c(CCNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-48
0.223

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COc1ccc(OC)c(CCNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-5e7d1b3e-48
0.223

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Cc1cc(=O)oc2cc(OCCC#N)ccc12

MAR-TRE-1c920f6f-50
0.222

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COc1ccc2oc(C3CCCC3)cc(=O)c2c1

LYN-UNI-0d9431a4-2
0.222

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COc1ccc2[nH]cc(CCN(C(C)=O)c3cncnc3)c2c1

MAR-TRE-85681e92-12
0.220

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COc1ccc2c(CCn3ccn(CCc4c[nH]c5cc(OC)ccc45)c3=[Au+]Cl)c[nH]c2c1

MAR-TRE-d3c2bf0e-19
0.218

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COc1ccc2oc(C3CCCCC3)cc(=O)c2c1

LYN-UNI-c2dd631d-4
0.217

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COc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1

MAR-TRE-85681e92-20
0.215

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COc1cccc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-8
0.214

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COc1cc2c(CCNC(C)=O)c[nH]c2cc1O

JOH-MSK-a63bdd1d-1
0.214

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Cc1cc(C)c(C)c(Oc2coc3cc(OC(=O)c4ccco4)ccc3c2=O)c1

MAT-POS-ea426761-21
0.214

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COc1ccc2c(C(=O)NNc3nc4ccccc4[nH]3)cc(=O)[nH]c2c1

ALP-UNI-ed5cdfd2-1
0.214

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C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1

LON-WEI-b8d98729-26
0.213

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Cc1occc1-c1nnc(SCc2cc(=O)oc3cc(O)ccc23)o1

KRI-MAR-d2e3ef86-28
0.212

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COc1ccc(OC)c(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-5
0.212

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COc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)noc2c1

JAG-UCB-52b62a6f-10
0.212

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COc1cc(Nc2cc(F)cc3c(CCNC(C)=O)c[nH]c23)cc(OC)c1

GAB-REV-4a4e2ff3-6
0.211

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COc1cccc(NC(=O)Nc2cccc(C#N)c2)c1

ANN-UNI-26382800-6
0.210

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COc1ccccc1CCNC(=O)C(N)c1ccco1

MAR-LAB-ca4662a6-6
0.209

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Cc1oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c(=O)c1C(C)C

MHE-FAS-63bfa48b-6
0.209

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COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAK-UNK-7c9d1431-30
0.209

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COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-45
0.209

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COc1ccc(NC(=O)C(C)Sc2nc(N)cc(O)n2)cc1

MAR-TRE-f5c2d31c-60
0.209

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COc1cccc(NC(=O)Cc2cccc(CCNC(C)=O)c2)c1

CHA-MCP-85291e1d-3
0.209

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COc1ccc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-c8e7a002-2
0.209

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C)C(=O)Nc1ccc(OC)cc1

RAL-MED-9a5eb9cb-18
0.209

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O=c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)oc2cc(F)ccc12

LYN-UNI-b265e4fd-3
0.207

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CC(C)c1coc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-16
0.207

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COc1ccc(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-5
0.207

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COC(=O)C(Cc1c[nH]c2ccc(OC)cc12)NC(=O)c1cncnc1

MAR-TRE-c317dd82-38
0.206

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COc1ccc(OC)c(CNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-28
0.206

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COc1ccc(OC)c(CNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-5e7d1b3e-28
0.206

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O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12

DUA-UNK-53ce8530-1
0.205

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O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12

KTA-UNK-ec872bc6-3
0.205

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COc1ccc(OC)c(C(O)C(C)NC(=O)c2cncnc2)c1

MAR-TRE-be9ff7d2-64
0.205

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COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O

PAF-PIO-d312ccf6-4
0.205

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COc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-7
0.205

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COc1cccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-34
0.204

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COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)[nH]nc2c1

EDJ-MED-c8e7a002-3
0.204

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COc1ccc2c(N)nn(C(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-53907a1c-1
0.204

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COc1ccc2cc(NC(=O)[C@@H](C)n3cnc4ccccc4c3=O)cnc2c1

MAR-TRE-b77b7921-55
0.204

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C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1

LON-WEI-b8d98729-8
0.204

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1

LON-WEI-b8d98729-37
0.204

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COc1ccc(C[C@H](NC(C)=O)C(=O)O)cc1

MAR-TRE-e86a56b5-64
0.203

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COc1cc(OC)cc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-69
0.203

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COc1ccc2[nH]cc(CCN(C)C)c2c1

MAR-UCB-195bc32d-23
0.203

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Cc1ccc(O)cc1NC(=O)C(C)(C)c1cccc(F)c1

BAR-COM-0f94fc3d-13
0.202

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COc1ccc(N([C@H](C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

MAR-TRE-7f7bb9f0-16
0.202

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COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-27
0.202

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COc1cccc(NC(=O)Cc2cccc(CS(N)(=O)=O)c2)c1

CHA-MCP-85291e1d-6
0.202

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COc1ccc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-73
0.202

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)C1CCCC1

RAL-MED-9a5eb9cb-17
0.202

View
C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1

LON-WEI-b8d98729-30
0.202

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COc1cc(NC(=O)Cc2c[nH]c3ncccc23)cc(OC)c1

MAR-TRE-3159af1a-33
0.200

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COc1ccc2c(c1)C(CCNC(C)=O)C(=O)N2

JOH-MEM-5e386bbd-1
0.200

View
COC(=O)[C@H](Cc1ccc(OC)cc1)NC(C)=O

MAR-TRE-e86a56b5-83
0.200

View
Cc1oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c(=O)c1C

MHE-FAS-63bfa48b-8
0.200

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COc1ccc(C(CC(=O)OC(C)C)NC(=O)c2cncnc2)cc1

MAR-TRE-a9136c7b-59
0.200

View
COC(=O)Cc1cc(OC)ccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-38
0.200

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CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(C)=O

MAT-POS-b5746674-65
0.200

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COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-20
0.200

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COc1ccc2[nH]c3c(c2c1)CCNC3

JOH-MSK-a63bdd1d-8
0.200

View
CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O

GER-UNI-9e096ee1-1
0.200

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COc1ccc2c(c1)CN(C(=O)CCl)C(c1ccccc1)C2

NAU-LAT-64f4b287-4
0.200

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COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-1
0.200

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COc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

DAR-DIA-fb20be43-14
0.198

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COc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-18
0.198

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Cc1c(CC(=O)Nc2cccnc2)c(=O)oc2cc(O)ccc12

MAR-TRE-04c86cea-41
0.198

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COc1ccc2[nH]cc(C(C)CNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-7
0.198

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(OC)c1

LON-WEI-adc59df6-58
0.198

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Discussion:

Contributor: Lynda Brown, University of Southampton - Thu, 14 May 2020 13:52:56 +0000