Molecule Details

JOO-PER-74f994a9-1 View Submission
Cc1cccc(CN2CCC(C#N)CC2)c1
Molecular Properties
SMILES:
Cc1cccc(CN2CCC(C#N)CC2)c1
MW: 214.312
Fraction sp3: 0.5
HBA: 2
HBD: 0
Rotatable Bonds: 2
TPSA: 27.03
cLogP: 2.7306
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Source
Enamine REAL: Z951437880
Enamine Extended REAL: s_2230____2308274____680328
Mcule: MCULE-8008988690
Mcule Ultimate: XIRLTVLMIVTIKK-UHFFFAOYSA-N
MolPort: MolPort-008-548-387

Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.492

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Cc1cccc(CN2CCN(C(O)C(C)Cl)CC2)c1

MAK-UNK-af83ef51-11
0.475

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Cc1cccc(CN2CCN(c3nc4ccccc4nc3C)CC2)c1

RED-RED-10c9212c-24
0.420

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Cc1cccc(CN2CCN(C(=O)C(Cl)NC=O)CC2)c1

MAK-UNK-af83ef51-10
0.414

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Cc1cccc(CCCN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-9
0.385

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Cc1cccc(CN2CCN(c3nc(CC(=O)NCN4CCC(O)CC4)cs3)CC2)c1

MAK-UNK-e4a48a85-17
0.367

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.358

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Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-af83ef51-6
0.353

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CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1

PAT-UNK-b2d83456-1
0.348

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Cc1cccc(CNC(CO)CN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-11
0.342

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Cc1cccc(CN2CCN(C(=O)c3ccc(C#Cc4ccc(C5CCN(Cc6ccsc6)CC5)nc4)cc3)CC2)c1

MAK-UNK-e4a48a85-16
0.340

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Cc1ccc(CN2CCC(CN)CC2)cc1Cl

UNK-UNK-2ede4078-98
0.338

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Cc1cccc(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3f402c2b-3
0.338

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C=CC(=O)N1C2CCC1CC(Cc1cccc(C)c1)C2

MAK-UNK-10dfa458-11
0.333

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N#Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAT-POS-ee51dedd-1
0.329

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COC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-9
0.325

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Clc1cccc(CN2CCC(c3ccc4cc3C4)CC2)c1

SAD-SAT-7d5528d9-21
0.324

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1C(=O)OC

MAK-UNK-10dfa458-12
0.321

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CCOC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-7
0.321

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Cc1cccc(CC2CCN(C(=O)CCl)C(C(=O)O)C2)c1

MAK-UNK-af83ef51-5
0.320

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Cc1cccc(CC2CC3CCC(C2)N3C(=O)CCl)c1

MAK-UNK-af83ef51-8
0.319

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Cc1cccc(-c2cc(CN3CCC(O)CC3)nn2Cc2ccccc2)c1

MAK-UNK-e4a48a85-4
0.317

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Cc1ccncc1CC1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-18
0.316

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Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(C)C)c1

SAD-SAT-c989feaa-8
0.316

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Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(N)=O)c1

STU-CHA-0be58c98-1
0.316

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Clc1cccc(CN2CCC(c3ccc4cc3NC4)CC2)c1

SAD-SAT-7d5528d9-24
0.316

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.309

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N#COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-10dfa458-45
0.307

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Clc1cccc(CN2CCOCC2)c1

JOH-IMS-1436231f-6
0.306

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Clc1cccc(CN2CCOCC2)c1

AAR-POS-0daf6b7e-29
0.306

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Cc1cccc(CN2CCN(c3cc(Cl)c(-c4cc5cnc(C6CCN(Cc7ccsc7)CC6)nc5[nH]c4=O)c(Cl)c3)CC2)c1

MAK-UNK-e4a48a85-15
0.306

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Cc1cccc(CS(=O)(=O)N2CCC(C(N)=O)CC2)c1

JAG-UCB-ef2c0e8e-8
0.306

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Cc1cccc(-c2cc(CN3CCC(O)CC3)nn2C)c1

MAK-UNK-e4a48a85-6
0.303

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.302

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Cc1ccncc1NCC1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-13
0.301

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CC#Cc1cccc(CN2CCN(C(C)=O)CC2)c1

PAT-UNK-b2d83456-2
0.300

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CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-cd94b63c-1
0.300

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CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-3
0.300

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Cc1cccc(CN2CC(N3CCC(O)CC3)CC2C(=O)NCCO)c1

MAK-UNK-e4a48a85-10
0.299

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

JOH-UNI-0e1753c1-3
0.299

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

HYO-UNK-49a60884-1
0.299

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

MED-COV-4280ac29-15
0.299

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

AAR-POS-d2a4d1df-35
0.299

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CN(C)Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

JOK-SYG-18591e8f-1
0.296

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Cc1ccncc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-7
0.294

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CN(c1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1ccnc(C#N)n1

MAK-UNK-849bee6c-15
0.292

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CC(=O)N1CCN(Cc2cccc(N3CCCCC3)c2)CC1

PAT-UNK-b2d83456-3
0.292

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COC(OC)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-1
0.292

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O=C(CSCc1cccc(CN2CCN(C(=O)CCl)CC2)c1)CN1CCC(O)CC1

MAK-UNK-e4a48a85-7
0.291

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

DRR-IMP-38dce17f-2
0.290

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

JOH-UNI-23d9e1b1-1
0.290

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CN(c1cnc(C#N)nc1)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-14
0.289

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

MAK-UNK-10799360-3
0.289

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N#Cc1ncc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-7
0.287

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Cc1cccc(Cn2c(=O)n(CCNC(=O)[C@H]3CCOC3)c3ncccc32)c1

MAR-TRE-3e4e6814-51
0.287

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Cc1cccc(Cn2c(=O)n(CCNC(=O)c3cccc(C#N)c3)c3ncccc32)c1

MAR-TRE-f6f5f473-41
0.286

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CCNC(COc1cccc(CN2CCN(C(=O)CCl)CC2)c1)OCC#N

MAK-UNK-af83ef51-20
0.286

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N#Cc1nccc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-8
0.284

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O=C1Nc2cc1ccc2C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-11
0.284

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N#Cc1ncc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-9
0.284

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Cc1cccc(Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-49
0.282

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CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-6
0.282

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C[C@H](c1cccc(CN2CCOCC2)c1)N(C)C1CCOCC1

JOH-ILL-da934517-4
0.282

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N#Cc1nccc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-17
0.281

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Cc1cc(CN2CCN(C(=O)CCl)CC2)ccc1NCCNCN1CCC(O)CC1

MAK-UNK-e4a48a85-18
0.281

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CC(=O)N1CCN(Cc2cccc(/C=C/S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-8
0.280

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O=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-2
0.279

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N#Cc1nccc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-6
0.279

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Cc1cccc(Cn2c(=O)n(CCNC(=O)[C@@H]3CCCO3)c3ncccc32)c1

MAR-TRE-3e4e6814-94
0.278

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Cc1ccncc1CCc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-16
0.275

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Cc1ccc(-c2c(CN3CCC(O)CC3)cnn2-c2cccc(C)c2)cc1

MAK-UNK-e4a48a85-3
0.274

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C[C@H]1CO[C@H](CO)CN1Cc1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-1
0.272

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C=CC(=O)N1CCN(Cc2cccc(F)c2)CC1

AHN-SAT-02ef6d10-10
0.271

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

MAK-UNK-6ca90168-13
0.271

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N#Cc1cccc(CN2CCN(S(=O)(=O)/C=C/CN3CCC3=O)CC2)c1

SEA-TRI-ec70a9dd-1
0.271

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CC(=O)N1CCN(Cc2cccc(CCS(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-2
0.270

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CC(=O)NCCc1cccc(CN2CCN(C(C)=O)CC2)c1

WIL-LEE-23e8b574-3
0.270

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.270

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CCNC1CC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)CCC1OC#N

MAK-UNK-af83ef51-19
0.268

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N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-5e7d1b3e-32
0.268

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N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-4d77710c-32
0.268

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N#Cc1ncc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-4
0.267

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N#Cc1ncc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-12
0.267

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N#Cc1ncc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-16
0.267

View
Cc1cccc(CN2CCN(C(=O)C(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](CC3CC3)NC(=O)C3=CC4C=CC=CC4N3)CC2)c1

DAV-SYG-f22c749d-3
0.267

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N#Cc1nccc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-3
0.267

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N#Cc1nccc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-13
0.267

View
c1ccc(OC2CCN(Cc3ccsc3)CC2)nc1

MAK-UNK-a7992eb3-16
0.267

View
Cc1cccc(Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)c1

MAR-TRE-04c86cea-37
0.266

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C[C@H](OCC1CCCCC1)c1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-2
0.265

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CC(C)(C)C(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-12
0.265

View
N#Cc1ncccc1-c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-5
0.264

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CCNc1ccc(C)cc1CN1CCC(O)CC1

CAM-STU-3ef21e73-1
0.264

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CC(C)OCCCc1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-3
0.263

View
Cc1cccc(CN2CCN(C(=O)C(=O)[C@H](C[C@@H]3CCNC3=O)NC(=O)[C@H](CC3CC3)NC(=O)c3cc4ccccc4[nH]3)CC2)c1

DAV-SYG-f22c749d-9
0.263

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COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-176ca439-4
0.261

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COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-3c359d2a-1
0.261

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Cc1ccc(CN2CCC(C(=O)Nc3nnc(-c4ccccn4)o3)CC2)cc1

DRA-CSI-0a78d9ba-13
0.261

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CCNC1CC(c2cccc(CN3CCN(C(=O)CCl)CC3)c2)CC(O)C1OC#N

MAK-UNK-af83ef51-21
0.260

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Cc1cccc(CC(=O)Nc2cccnc2C#N)c1

AGN-NEW-c7b24fe3-3
0.260

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Discussion:

Contributor: Joost Uitdehaag, personal title - Sun, 22 Mar 2020 19:33:24 +0000