Molecule Details

ANT-OPE-3d7cb11b-1 View Submission
O=C(Nc1nccn1C1CC1)C1CCOc2ccccc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1nccn1C1CC1)C1CCOc2ccccc21
MW: 283.13
Fraction sp3: 0.38
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 56.15
cLogP: 2.72
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z2335580213

O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21

EDJ-MED-0e996074-1
0.667

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O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccccc21

EDJ-MED-2c295496-1
0.667

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O=C(Nc1nccn1C1CC1)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-11
0.653

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O=C(Nc1nncn1C1CCCC1)C1CCOc2ccccc21

ANT-OPE-3d7cb11b-4
0.610

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O=C(Nc1nncn1C1COC1)[C@@H]1CCOc2ccccc21

ANT-OPE-66a89c65-2
0.597

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CC(C)(C)n1cnnc1NC(=O)[C@@H]1CCOc2ccccc21

ANT-OPE-66a89c65-1
0.571

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CC(C)n1c(NC(=O)C2CCOc3ccccc32)nc2ccccc21

NAU-LAT-8502cac5-1
0.537

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O=C(Nc1nncn1C1CC1)[C@@H]1CCCOc2ccccc21

ANT-OPE-06da2058-1
0.519

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Cc1ccn2cnnc2c1NC(=O)C1CCOc2ccccc21

NAU-LAT-8502cac5-7
0.500

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O=C(Nc1cncc2ccccc12)C1CCOc2ccccc21

RAL-THA-05e671eb-1
0.494

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O=C(Nc1cncc2cc(F)c(F)cc12)[C@H]1CCOc2ccccc21

ROB-UNI-afd54964-1
0.461

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CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21

NAU-LAT-8502cac5-9
0.453

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O=C(NCc1cccnc1-n1ccnc1)C1CCOc2ccccc21

TAT-ENA-80bfd3e5-3
0.451

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CN(C(=O)C1CCOc2ccccc21)c1nncn1C1CC1

ANT-OPE-3d7cb11b-2
0.440

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O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(C3CC3)cc21

EDG-MED-fe7487f8-3
0.416

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(O)cc21

JAG-UCB-c61058a9-34
0.414

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(CO)cc21

RAL-THA-6ca1b233-3
0.409

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O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2ccc(Br)cc21

JAG-UCB-c61058a9-17
0.409

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O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-968e8d9c-1
0.409

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O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-119787ef-1
0.409

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Cc1ccc2c(c1)[C@@H](C(=O)Nc1nncn1C1CC1)CCO2

EDG-MED-a20b5824-1
0.409

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Br)cc21

BRU-THA-a358fbdd-3
0.409

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)cc21

JAG-UCB-a3ef7265-20
0.409

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C#Cc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-6ca1b233-1
0.400

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CCc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-6ca1b233-2
0.400

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N#Cc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

EDG-MED-4b32601a-2
0.396

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N#Cc1ccc2c(c1)[C@@H](C(=O)Nc1nncn1C1CC1)CCO2

EDG-MED-fe7487f8-1
0.396

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N#Cc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

ANT-OPE-3d7cb11b-3
0.396

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(C(F)F)cc21

RAL-THA-6ca1b233-4
0.396

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CN(C(=O)C1CCOc2ccccc21)c1cncc2ccccc12

MAK-UNK-3875bbc8-3
0.385

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Cc1nnc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)n1C1CC1

JAG-UCB-c61058a9-44
0.385

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O=C(Nc1nncn1C1CCC1)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-9c7ec71b-4
0.385

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(OC3CC3)cc21

JAG-UCB-c61058a9-35
0.383

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CC1(C)CC(C(=O)Nc2nncn2C2CC2)c2ccccc2O1

NAU-LAT-8502cac5-5
0.382

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CC1(C)CC(C(=O)Nc2nncn2C2CC2)c2ccccc2O1

BRU-THA-a358fbdd-5
0.382

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O=C(Nc1nncn1C1CC1)C1CCOc2c(F)cccc21

BRU-THA-a358fbdd-7
0.379

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(OCC(F)(F)F)cc21

JAG-UCB-c61058a9-37
0.378

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O=C(Nc1nncn1C1COC1)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-8
0.370

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CC(C)n1ncnc1NC(=O)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-16
0.363

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CC(C)n1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-3
0.363

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CC(C)n1cnnc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-9
0.363

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O=C(Nc1nncn1C1CC1O)C1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-21
0.363

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O=C(Nc1nnc2n1CCC2)C1CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-6
0.362

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O=C(Nc1nncn1C1CCNCC1)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-b1b30a00-7
0.361

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O=C(Nc1nncn1C1CCNCC1)[C@@H]1CCOc2ccc(Cl)cc21

ROB-UNI-569bc02e-1
0.361

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O=C(Nc1cncn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-3e029fdc-1
0.359

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O=C(Nc1cncn1C1CC1)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-1
0.359

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O=C(Nc1nncn1C1CC(O)C1)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-a38d41be-1
0.358

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Cn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-1
0.356

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O=C(Nc1nncn1C1CC1F)C1CCOc2ccc(Cl)cc21

JOH-UNI-d0d90dc1-3
0.355

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O=C(CCl)NC1CCOc2ccccc21

MAT-POS-162a9720-6
0.351

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O=C(Nc1nncn1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-04c5403f-2
0.351

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O=C(Nc1nncn1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

MAT-UCB-70f7c0f7-6
0.351

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O=C(Nc1ncn(C2CC2)n1)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-15
0.348

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O=C(NS(=O)(=O)C1CCOc2ccccc21)c1cncnc1

MAR-TRE-92684b97-45
0.345

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O=C(Nc1cnc2ccccn12)C1CCOc2ccc(Cl)cc21

MAT-POS-51833a24-1
0.344

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O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-02317c5c-3
0.344

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O=C(Nc1nncn1C1CC1)C1c2ccccc2Oc2ccccc21

NAU-LAT-8502cac5-4
0.341

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-64bf4c5d-1
0.340

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21

ALP-POS-8b8a49e1-2
0.340

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O=C(NC1N=Nc2ccccc21)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-7
0.340

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O=C(Nc1nnc2n1CCCC2)C1CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-7
0.340

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O=C(CC1CS(=O)(=O)C=N1)NC1CCOc2ccccc21

MAK-UNK-942dcb71-10
0.337

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Cc1ccnc(O)c1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-a3f7f96a-2
0.337

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CCn1cnnc1NC(=O)[C@@H]1CCOc2ccc(Br)cc21

JAG-UCB-c61058a9-16
0.337

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Cc1ccnc(NC(=O)C2CCOc3ccc(Cl)cc32)c1N

MAT-POS-500f4700-1
0.337

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CCn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-2
0.337

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Cn1c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)nnc1C1CC1

JAG-UCB-c61058a9-2
0.337

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CCN(C)c1cccc(N(C(=O)C2CCOc3ccccc32)c2cnccc2C)c1

CHE-UNK-3dacc16b-3
0.337

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COC1CC1n1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-32
0.333

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O=C(Nc1nnnn1C1CCNCC1)[C@@H]1CCOc2ccc(Cl)cc21

ROB-UNI-569bc02e-7
0.333

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O=C1CC(Oc2cc(Cl)cc3c2OCCC3C(=O)Nc2nncn2C2CC2)N1

JAG-UCB-c61058a9-40
0.330

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O=C1CC(Oc2cc(Cl)cc3c2OCC[C@H]3C(=O)Nc2nncn2C2CC2)N1

ADA-UCB-b1b30a00-10
0.330

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O=C1CC(Oc2cc(Cl)cc3c2OCCC3C(=O)Nc2nncn2C2CC2)N1

BAR-COM-df4db19c-1
0.330

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O=C1CC(Oc2cc(Cl)cc3c2OCC[C@H]3C(=O)Nc2nncn2C2CC2)N1

ALP-POS-beec22ab-1
0.330

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O=C(Nc1cncn2ccnc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-51d3200d-1
0.330

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O=C(Nc1nncn1CCO)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-4
0.330

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O=C(Nc1cncn2nccc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-51d3200d-3
0.330

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O=C(Nc1cnnn1C1CC1)[C@@H]1CCOc2ccc(Br)cc21

JAG-UCB-c61058a9-20
0.330

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O=C(Nc1cnnn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-22
0.330

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Cc1ccnc(N)c1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-b5c94171-1
0.330

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Cc1cnsc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-158bee2a-7
0.330

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O=C(Nc1cncn1-c1cnccn1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-7
0.327

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Cc1cccn2c(NC(=O)C3CCOc4ccc(Cl)cc43)cnc12

MAT-POS-51833a24-4
0.327

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O=C(Nc1c[nH]c(=O)c2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-ba7e64f2-2
0.327

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N#Cc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-15
0.327

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O=C(Nc1c[nH]c(=O)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-f51e3bbc-1
0.327

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O=C(Nc1cncn1-c1ncccn1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-6
0.327

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Cc1c(Cl)ccc2c1C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-f8a0f917-2
0.326

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O=C(Nc1snc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-158bee2a-5
0.326

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O=C(Nc1snc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UNK-0ffe3317-7
0.326

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O=C(Nc1nncn1C1CC1)C1CCCc2ccccc21

ANT-OPE-7b52af4b-1
0.326

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O=C(Nc1cncn1-c1ccccn1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-1
0.324

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(C3CC3)cc21

DAR-DIA-6a508060-8
0.320

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O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2cc(F)c(Cl)cc21

BEN-DND-02317c5c-4
0.320

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Cn1ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C(F)F

MAT-POS-a2421bb6-4
0.320

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-6
0.319

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-13
0.319

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)c(Cl)c21

RAL-THA-f8a0f917-1
0.319

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Cc1ccncc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-4
0.319

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Discussion:

Contributor: Anthony Sama, OpenSourceMycetoma - Tue, 23 Jun 2020 23:52:02 +0000