Molecule Details

MAK-UNK-5d2caa6f-8 View Submission
O=C(CCl)N1CC2CC1C(N(CC1CCCCC1)C1CCC(O)CC1)C2
Molecular Properties
SMILES:
O=C(CCl)N1CC2CC1C(N(CC1CCCCC1)C1CCC(O)CC1)C2
MW: 382.24
Fraction sp3: 0.95
HBA: 3
HBD: 1
Rotatable Bonds: 5
TPSA: 43.78
cLogP: 3.4
Covalent Warhead: ✔️
Covalent Fragment: ✔️

O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15

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O=C(CCl)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-5
0.469

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C=CC(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-9
0.384

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NC(=O)C(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-12
0.384

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C#CC(=O)OCN1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-13
0.374

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-bae89c02-2
0.307

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CC(=O)N1C2CC([C@@H]1CC(N)=O)N(C(=O)CCl)C2

MAK-UNK-ec98eaf6-29
0.265

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NCC1CCc2nc(C3CC4CC3N(C(=O)CCl)C4)sc2C1

MAK-UNK-90d0606b-5
0.257

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)CCl)CC1

WAR-XCH-72a8c209-6
0.255

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O=C(CCl)N1CCC(N(c2cc3c(s2)CCCC3)C2CCC(O)CC2)CC1

WAR-XCH-bdd24732-32
0.255

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O=C([C@H]1C2CC([C@@H]1CCc1ccccc1)N(C(=O)CCl)C2)N1CCCCC1

MAK-UNK-ec98eaf6-58
0.255

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O=C(CCl)N1CCC(C(=O)N(c2cc3c(s2)CCCC3)C2CCC(O)CC2)CC1

WAR-XCH-bdd24732-27
0.255

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O=C(CCl)N1CC2CC(c3nc4ccccc4s3)C1C2

MAK-UNK-3f402c2b-8
0.250

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C1CCCCC1

MAK-UNK-5d2caa6f-4
0.240

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O=C(CCl)N1CC2CC1C(c1ccc(F)cc1)O2

MAK-UNK-3f402c2b-10
0.236

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O=C(CCl)N1CCN(S(=O)(=O)C2CCCCC2)CC1

DRR-IMP-11d47bff-1
0.235

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CC(C)N(C)C(=O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-28
0.233

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1

GIA-UNK-20b63697-6
0.231

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NS(=O)(=O)c1ccc2c(c1)N(CCCCC1CC3CC1N(C(=O)CCl)C3)CCC2

MAK-UNK-10799360-15
0.230

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CC(C)C[C@@H]1C2CC(CN2C(=O)CCl)N1Cc1cccc(Cl)c1

MAK-UNK-ec98eaf6-45
0.230

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O=C(NC1CCCCC1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-29
0.230

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O=C(C1CC2CC1CN2C(=O)CCl)N1CCCCC1

MAK-UNK-3f402c2b-20
0.230

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CN(C(=O)CCl)C1CCCCC1

SAD-SAT-d8079f6f-9
0.230

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O=C(Cc1cccnc1)N(C1CCC(O)CC1)C1(C#CC2CCCCC2)CCCCC1

WAR-XCH-b0339bbe-6
0.229

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CS(=O)(=O)N1C2CC(C1c1ccccc1)N(C(=O)CCl)C2

MAK-UNK-df1a028e-7
0.226

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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.225

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O=C(CCl)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1

MAR-TRE-6a44bbf2-37
0.225

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.224

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O=C(CCl)N1CC2CC(c3nc(-c4cccnc4)nc4ccccc34)C1C2

MAK-UNK-5d2caa6f-9
0.223

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O=C(CCl)N1CCCC2CCCCC21

MAK-UNK-f983951f-12
0.222

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NC(=O)C1C2CC(CN2C(=O)CCl)N1Cc1cccc(Cl)c1

MAK-UNK-ec98eaf6-44
0.216

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NS(=O)(=O)CCc1cccc2sc(C3CC4CC3N(C(=O)CCl)C4)nc12

MAK-UNK-10799360-13
0.216

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CN(C(=O)C1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-3e0761f8-8
0.215

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Cc1cccc(CN2C3CC([C@H]2CC(N)=O)N(C(=O)CCl)C3)c1

MAK-UNK-10799360-3
0.214

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N=C(N)CCN(C(=O)CCl)C1CCS(=O)(=O)C1

DAN-PUR-6788a628-1
0.212

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

DAN-PUR-6788a628-2
0.212

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N#CC1CN(C(=O)CCl)C1O

ASH-UNK-e28bb067-9
0.211

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Cc1ncc(C2(N3CC4CC3CN4C(=O)CCl)CCCCC2)s1

MAK-UNK-10799360-1
0.210

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CN(CN1CCC(O)CC1)CN1CCN(C(=O)CCl)CC1

MAK-UNK-e4a48a85-14
0.209

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O=C(NC1CCCCC1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-bdd24732-42
0.209

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O=C(CCl)N1CC2CC1CN2C1(c2ccccc2)CCCCC1

MAK-UNK-5d2caa6f-12
0.208

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CC(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-29
0.208

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)C(N)=O)CC1

WAR-XCH-72a8c209-11
0.206

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O=C(Cc1cccnc1)N(C1CCC(O)CC1)C1(c2ccccc2)CCCCC1

WAR-XCH-b0339bbe-21
0.206

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O=C(CC1CCCCC1)Nc1cncc2[nH]cnc12

SID-ELM-2583a2cd-18
0.204

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O=C(CCl)NC1CCCCC1

SAD-SAT-edc8a235-1
0.203

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O=C(c1ccc[nH]1)N1CC2CCCN(C(=O)CCl)C2C1

TIM-UNK-6bd61028-1
0.202

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O=C(NC1C2CC(C1NCc1ccccc1)N(C(=O)CCl)C2)c1ccccc1

MAK-UNK-10799360-2
0.202

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CC(=O)N1CCCc2cccc(CN3CC4CC3CN4C(=O)CCl)c2C1

MAK-UNK-10799360-20
0.202

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O=C(NCC1CCCCC1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-93e7aadc-1
0.202

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CC1CN(C(=O)CCl)C(C)O1

SAD-SAT-d8079f6f-1
0.200

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O=C(CCl)N1CC2CC1CN2C(=O)c1cccs1

MAK-UNK-3f402c2b-25
0.200

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1C1CCC(N(C(=O)Nc2cccnc2)c2ccccc2)CC1

MIK-MCD-9143301b-1
0.200

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O=C(CCl)N1CCN(C(c2cc(Cl)cc(Cl)c2)C2CCCCC2)CC1

GIA-UNK-4de5abb1-3
0.200

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc(Cl)c1

MAK-UNK-df1a028e-8
0.200

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CC1C2CC(CN2C(=O)CCl)N1C(F)(F)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-18
0.200

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

NJA-MAN-b8640440-15
0.200

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O=C(CCl)N1CC2CC1CN2C(F)(F)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-13
0.198

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1O

MAC-MCD-4707377b-1
0.198

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COc1ccc(N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-27
0.198

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NC(=O)C1CCCN(C(=O)CCl)C1

SAD-SAT-65574d3f-6
0.198

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O=C1CC(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)CCN1

MAK-UNK-5d2caa6f-24
0.196

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O=C(Cc1cccnc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-28
0.196

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CN1CCC(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)CC1

MAK-UNK-3e0761f8-9
0.196

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O=C(NC1CCCC(C2CCCCC2)C1)C1CCN(C(=O)CCl)CC1

MAK-UNK-3d7e3904-1
0.196

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O=C(Cc1cccc(Cl)c1)N1CC2CCC1C2

NAM-UNK-f7c77a48-4
0.196

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

AAR-POS-0daf6b7e-9
0.195

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

VIR-GIT-7b3d3065-2
0.195

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O=C(CCl)N1CCC(C(=O)N2CCCCCC2)CC1

MAK-UNK-750cfbcc-5
0.195

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NC1=CN(C(=O)CCl)C(=O)C1

ASH-UNK-e28bb067-8
0.195

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C#CC(=O)OCN1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-14
0.194

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O=S(=O)(c1ccc(Cl)s1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-31
0.194

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O=C(CCl)N1CCC(NC2(C#CC3CCCCC3)CCCCC2)CC1

WAR-XCH-b0339bbe-7
0.194

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O=C(CCl)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2

MAR-TRE-6a44bbf2-14
0.194

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CN1CCN(C(=O)C2C[C@@H]3CC[C@H](C2)N3C(=O)CCl)CC1

ALE-SYG-bac15da4-1
0.193

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CC(C#N)C(=O)NC1CC2CCC1N(C(=O)CC(C)C1CCCO1)C2

UNK-CYC-68f84b31-33
0.193

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CNC(=O)C(CCN1CC2CC1CN2C(=O)CCl)Nc1ccccc1

MAK-UNK-90d0606b-1
0.192

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C=CC(=O)N1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-10
0.192

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O=C(Nc1ccccc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-30
0.192

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O=C(Nc1cccnc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-1
0.192

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O=C(CCl)N1CC2CC1CN2Cc1cccc(Cl)c1

DAN-LON-a5fc619e-8
0.191

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O=C1CCCN1C1CS(=O)(=O)CC1C1c2ccccc2C(c2ccccc2)CN1C(=O)CCl

DAV-CRI-b7083e67-1
0.191

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Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-1
0.191

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NS(=O)(=O)C1CCc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2C1

DAV-CRI-3fe943ba-1
0.191

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Cc1ccc(N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)nc1

NIM-UNI-310206f0-44
0.191

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CS(=O)(=O)N(CCc1ccccc1)CC1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-48
0.190

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O=C(CCl)N1CCN(C2CCS(=O)(=O)C2)CC1

SAD-SAT-5b1897b2-6
0.190

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O=C(CCl)N1Cc2ccc(CO)cc2C(c2ccccc2)C1

THO-SYG-4e0386bb-1
0.190

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CC(C)C(=O)N(CC1CC1)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1

NIM-UNI-310206f0-29
0.190

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N#CC1CCN(C(=O)CCl)C1

SAD-SAT-edc8a235-7
0.190

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Cc1cccc(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3f402c2b-3
0.189

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O=C(Nc1ccccc1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-bdd24732-43
0.189

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.189

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.189

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.189

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.189

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C[C@H](OCC1CCCCC1)C(=O)N1CCN(C)CC1

JOH-IMS-cc7b4c67-7
0.189

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N#CC1CN(C(=O)CCl)CO1

SAD-SAT-6b5a89f0-4
0.188

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Cc1cc(C)nc(NC2CC3CC2CN3C(=O)CCl)n1

MAK-UNK-ec98eaf6-43
0.188

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CC(=O)OCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-10
0.188

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CCC1OCCN1C(=O)CCl

SAD-SAT-d8079f6f-2
0.188

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Discussion:

Contributor: Maksym Voznyy - Thu, 04 Jun 2020 21:47:18 +0000