Molecule Details

TAT-ENA-80bfd3e5-6 View Submission
CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CSc1nc2ccccc2o1
Molecular Properties
SMILES:
CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CSc1nc2ccccc2o1
MW: 437.1
Fraction sp3: 0.25
HBA: 5
HBD: 1
Rotatable Bonds: 8
TPSA: 75.44
cLogP: 4.21
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Enamine SCR: Z26612198
Enamine REAL: Z26612198
Mcule: MCULE-1825672658
MolPort: MolPort-009-595-721

halogenated ring

Long aliphatic chain

O=C(CSc1nc2ccccc2o1)NCCSCc1ccco1

MAT-POS-ea426761-4
0.327

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O=C(CNC(=O)c1cncnc1)Nc1ccc(F)c(F)c1F

MAR-TRE-c317dd82-35
0.303

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OCCn1c(CSc2nc3ccccc3o2)nc2ccc(Cl)cc21

MAT-POS-e10a589d-1
0.291

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Nc1cc(F)c(F)cc1C(=O)NCC(=O)Nc1ccc(F)c(F)c1F

WIL-UNI-1faa9b10-14
0.284

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N#Cc1cccc(CSc2nc3ccccc3o2)c1

MAR-TRE-14ce9fd6-31
0.275

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N#Cc1ccc(CSc2nc3ccccc3o2)c(Cl)c1

MAR-TRE-14ce9fd6-24
0.269

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CC(=O)NCCc1c[nH]c2c(NCc3nc4ccccc4o3)cc(F)cc12

GAB-REV-4a4e2ff3-16
0.260

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CC(=O)NCCc1c[nH]c2c(Nc3nc4ccccc4o3)cc(F)cc12

GAB-REV-4a4e2ff3-18
0.258

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O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1

IND-SYN-6c8299e8-1
0.245

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CC(CNC(=O)c1cnc2ccccn12)Nc1nc2ccccc2o1

WIL-UNI-d4749f31-41
0.231

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C=CC(=O)N1CCNC(=O)[C@@H]1Cc1nc2ccccc2o1

DAV-IMP-59dd6621-2
0.228

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O=C(CN(Cc1ccco1)C(=O)CCl)Nc1ccccc1C(F)(F)F

TAT-ENA-80bfd3e5-28
0.221

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CSc1ccccc1NC(=O)CN(C)C(=O)CCl

MAR-TRE-6a44bbf2-98
0.218

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Cc1c(NC(=O)Cc2cccc(Cl)c2F)cnn1C

JAG-UCB-a3ef7265-5
0.217

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Clc1nc2ccccc2cc1-c1nc2ccccc2o1

DRV-DNY-5c7d8ee8-3
0.216

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O=C(NNc1nc2ccccc2o1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-4
0.216

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CCN(C)CCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-21
0.215

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CN1CCC2(CC1)N=C(SCC(=O)Nc1cc(F)ccc1F)C(c1ccc(F)cc1)=N2

DAV-UNK-d94803a2-2
0.213

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CCNc1ncc(C#N)cc1CNc1nc2ccccc2o1

GAB-REV-df64cf17-15
0.212

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

MAR-TRE-f5c2d31c-14
0.212

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CCn1cc(CC(=O)Nc2cccnc2F)c2ccccc21

BAR-COM-0f94fc3d-57
0.211

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

NJA-MAN-b8640440-23
0.209

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O=C(CSc1nnc(-c2ccccc2F)o1)Nc1cccnc1Cl

MAR-TRE-3e4e6814-95
0.208

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CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2S1(=O)=O

EDJ-MED-9537a89a-3
0.207

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N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.207

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O=C(Cc1cccc(F)c1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-23
0.207

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CCc1nc2ccccc2n1CC(=O)Nc1c(F)ccnc1F

BAR-COM-0f94fc3d-52
0.207

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5c(F)cccc5F)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-10
0.204

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

MAR-TRE-a3327163-46
0.204

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O=C(CC1CCCCC1)Nc1cccnc1-c1cc2ccccc2o1

MED-UNK-e6e8ef8a-8
0.203

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CCC(=O)Nc1ccc(N(Cc2ccoc2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-bad7201a-7
0.203

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CCCSCC(=O)C(C#N)C(=O)Nc1ccccc1F

JOH-UNI-c7afdb96-9
0.202

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Cc1ccncc1NC(=O)CCc1nc2cc(Cl)ccc2o1

GAB-REV-70cc3ca5-22
0.202

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

MIC-UNK-54748b58-4
0.201

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O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cccc(Cl)c1F

UNK-UNK-2ede4078-70
0.200

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

MAR-TRE-f5c2d31c-49
0.200

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O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)Nn1cnc2ccccc21

KRI-MAR-d2e3ef86-2
0.200

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CCC(=O)Nc1ccc(C(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cn1

RAL-THA-4a5dabff-7
0.200

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CN(C)c1ccc(N(Cc2cc(Cl)cc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-7
0.200

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Cc1c(F)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-90
0.200

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

MAR-TRE-f5c2d31c-94
0.200

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c1ccc2oc(C3CCCN(Cc4cnc5cnccn45)C3)nc2c1

WIL-UNI-d4749f31-25
0.200

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Cc1cccc(NC(=O)CN(CC(=O)Nc2cccc(C)c2C)C(=O)C2CCN(C(=O)CCl)CC2)c1C

SAD-SAT-29425be4-5
0.200

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Cc1cc(Cl)ccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-6c5ef77a-96
0.198

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CCC(=O)Nc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1

EDJ-MED-06d94977-1
0.198

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

NJA-MAN-b8640440-27
0.198

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1F

MAR-TRE-1c920f6f-49
0.198

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

NJA-MAN-b8640440-25
0.198

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CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

MAT-POS-fa06b69f-8
0.198

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CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

TAT-ENA-80bfd3e5-42
0.198

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O=C(CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2S1(=O)=O)NC1COC1

EDJ-MED-9537a89a-1
0.197

View
CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1

MAR-LAB-ff9967db-30
0.197

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CCc1ccccc1NC(=O)COc1ccc(NC(=O)C2CC2)cn1

MAR-TRE-f6f5f473-87
0.197

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Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-27
0.195

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O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-1
0.195

View
O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-25
0.195

View
O=C(Cc1cccc(Cl)c1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-19
0.195

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CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2S1(=O)=O

EDJ-MED-9537a89a-2
0.194

View
CCCC(C(=O)Nn1cnc2ccccc2c1=O)c1cc(Cl)cc(OC2CC(=O)N2)c1

JAN-GHE-74b8b0cb-2
0.194

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CCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-14
0.194

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Cc1ccc2c(CC(=O)Nc3cnc4ccccc4c3)cc(=O)oc2c1

UNK-UNK-2ede4078-80
0.194

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COc1ccc(Cl)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccccc1

MAR-TRE-4b834d9a-79
0.194

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O=C(Cn1ccc2ccc(Cl)cc21)Nc1cccnc1F

BAR-COM-0f94fc3d-27
0.193

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O=C(CSc1ccccc1NC(=O)CCl)NC(=O)c1cncnc1

MAR-TRE-4f781e27-57
0.193

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CC(=O)Nc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1

MAR-TRE-f5c2d31c-3
0.193

View
Cc1ccncc1NC(=O)Cc1nc2cccc(C)c2o1

GAB-REV-70cc3ca5-23
0.193

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COc1ccncc1NC(=O)Cc1cc(F)c(F)cc1F

BAR-COM-0f94fc3d-34
0.193

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O=C(Cc1cc(Cl)cc(Cl)c1)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-12
0.193

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CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCC2)c2ccc(C)o2)cc1

MAR-LAB-ff9967db-4
0.193

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O=C(Nc1ccc(F)c(F)c1C(=O)N1CCC1)c1nc(C2CC2)cnc1Nc1cncnc1

VOL-CHA-cc800c76-3
0.192

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CCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)Nn2nnc3ccccc32)cc1

ALP-POS-a3de0cb1-1
0.192

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CN(C)c1ccc(C(Cc2ccoc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-8ed8d9ec-4
0.192

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CCCCN(C(=O)Nn1cnc2ccccc21)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-9
0.192

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CCC(=O)NCCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1

JUA-UNI-b93289a4-5
0.192

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O=C(Nc1cc(Cl)nc2ccccc12)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-14
0.191

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O=C(Nn1cnc2ccccc21)c1oc2ccccc2c1CSc1nnc[nH]1

TAT-ENA-80bfd3e5-33
0.191

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O=C(CC1CCCCC1)Nc1cccnc1F

SID-ELM-8b394441-2
0.190

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CCN(Cc1cccc(-c2ccncc2)c1)C(=O)Cn1nnc2ccccc21

AAR-POS-8a4e0f60-1
0.190

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CN1CCC(N(CCO)C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

EDG-MED-ba1ac7b9-30
0.190

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

MAR-TRE-fd17a9b8-88
0.190

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CC(C)CCNC(=O)C(c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21

MAR-LAB-ff9967db-40
0.190

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(CF)cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-9
0.190

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

NJA-MAN-b8640440-19
0.190

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CCOC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-20
0.189

View
CCOC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-6e4c80cf-2
0.189

View
O=C(Cc1cccc(Cl)c1)Nn1nnc2ccccc21

MAT-POS-bfb445d4-2
0.189

View
CCN(C)S(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-7
0.189

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CCC(C)N(C)C(=O)Cn1nnc2ccccc21

MAR-LAB-ca4662a6-7
0.189

View
CCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)n2nnc3ccccc32)cc1

ALP-POS-a1bdc92a-1
0.189

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COc1ccccc1NC(=O)CSc1nc(O)c2cc(I)ccc2n1

MAR-TRE-fd17a9b8-78
0.189

View
O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Cl)c23)C1)NC1CC1

EDJ-MED-ede277f6-9
0.188

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CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)OCC(=O)N(c1cncc3ccccc13)C2=O

PET-UNK-eeb64427-6
0.188

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CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(C1)OCC(=O)N(c1cncc3ccccc13)C2=O

PET-UNK-eeb64427-3
0.188

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

NJA-MAN-b8640440-24
0.188

View
O=C(CCn1cnc2ccccc21)Nc1cccc2ncccc12

TAT-ENA-80bfd3e5-19
0.188

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COc1ccc(Cl)cc1CC(=O)Nn1cnc2ccccc21

MAT-POS-3b92565d-10
0.188

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

NJA-MAN-b8640440-38
0.188

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O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CC1

AAR-UNI-c25c2f1e-68
0.188

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CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

MIC-UNK-54748b58-1
0.188

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O=C(Nn1nnc2ccccc21)C(Cc1ccoc1)c1ccc(N2CCCCC2=O)cc1

ALP-POS-8ed8d9ec-8
0.188

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Discussion:

Contributor: Tatiana Matviyuk, Enamine - Wed, 24 Jun 2020 20:29:01 +0000