Molecule Details

MAK-UNK-10dfa458-35 View Submission
O=C(NCc1cnn(C(=O)CCl)c1)c1cccnc1
Molecular Properties
SMILES:
O=C(NCc1cnn(C(=O)CCl)c1)c1cccnc1
MW: 278.06
Fraction sp3: 0.17
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 76.88
cLogP: 1.09
Covalent Warhead: ✗
Covalent Fragment: ✔️

acyl_pyrazole

N-Acyl substituted azoheterocycles

O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

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C=CC(=O)n1cc(CNC(=O)c2cccnc2)cn1

MAK-UNK-10dfa458-36
0.652

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CCn1cc(CNC(=O)c2cccnc2)cn1

MAK-UNK-2c1752f0-1
0.585

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccnc1

STE-KUL-2e0d2e88-3
0.440

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O=C(NCCN1CC2CC1CN2C(=O)CCl)c1cccnc1

MAK-UNK-ec98eaf6-20
0.386

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O=C(NCc1cccc(NC(=O)c2cccnc2)c1)c1cncnc1

MAR-TRE-4f781e27-2
0.373

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O=C(NCC1CCCCC1)c1cccnc1

SAN-PRS-52b81272-1
0.356

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O=C(NCc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

MAR-TRE-fd17a9b8-62
0.353

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O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.342

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O=C(NCc1cccc(-c2cccnc2)c1)c1cncnc1

MAR-TRE-92684b97-81
0.341

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.324

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CCc1ccc(CN(Cc2cccnc2)C(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-27
0.319

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O=C(NCc1ccc(CN2CCNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-26
0.317

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O=C(N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)c1cccnc1

MAR-TRE-e86a56b5-35
0.313

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Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-19
0.312

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O=C(CCl)N1CCN(S(=O)(=O)c2cccnc2)CC1

PEI-IMP-ca0b2813-1
0.312

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O=C(NCc1ccc(CN2CCCC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-21
0.306

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O=C(CCl)N1CCN(C2(c3cccnc3)CCCCC2)CC1

WAR-XCH-79d12f6e-8
0.305

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)c3cccnc3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-43
0.302

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O=C(CCl)N(c1cccnc1)C1CCS(=O)(=O)C1

DAN-PUR-3907f623-3
0.300

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O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cncnc1

MAR-TRE-4f781e27-34
0.299

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O=C(c1cccnc1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-48
0.299

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.297

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O=C(CCl)N1CCC(NC2(c3cccnc3)CCCCC2)CC1

WAR-XCH-79d12f6e-5
0.295

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.294

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O=C(NCc1ccc(CN2C(=O)CNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-20
0.294

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Cc1nc(C#N)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-26
0.293

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O=C(CCl)NCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-70
0.291

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O=C(O)Cc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-78
0.289

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O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-46
0.289

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-29
0.289

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O=C(CNc1ccc(Cl)c(Br)c1)NCc1cccnc1

SER-UNI-985a0e14-2
0.287

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CN(C(=O)c1cccnc1)c1c(Cc2cccc(Cl)c2)nc(C(=O)CCl)n1C

DAR-DIA-bd041b9b-20
0.286

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NC1(C(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)CCOCC1

MAR-TRE-4b834d9a-57
0.286

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COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1Cl

MAR-TRE-fd17a9b8-92
0.283

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CS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-24
0.282

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CC(C)(O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-85
0.282

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2-c2cccnc2)CC1

PEI-IMP-ca0b2813-4
0.281

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3cccnc3)s2)CC1

NIM-UNI-05f93fcc-6
0.281

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O=C(NCc1ccc(S(=O)(=O)CCO)cc1)c1cncnc1

MAR-TRE-8190bb11-50
0.280

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O=C1Cc2cc(CNC(=O)c3cncnc3)ccc2N1

MAR-TRE-4f781e27-92
0.279

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.278

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

MAK-UNK-5d2caa6f-1
0.276

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CC(=O)NCCc1cccc(CC(=O)NCc2cccnc2)c1

CHA-MCP-85291e1d-7
0.276

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CCS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-13
0.275

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CS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1Cl

MAR-TRE-66ac689e-12
0.274

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O=C(NCc1ccc(CN2CCC(O)C2)cc1)c1cncnc1

MAR-TRE-799db12b-52
0.273

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O=C(NCc1cccc(NC(=O)C2CCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-34
0.272

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O=C(NCc1c(O)ccc2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-74
0.271

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O=C(CCl)N1CCOc2cccc(-c3cccnc3)c21

TIM-UNK-6bd61028-2
0.270

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O=C(c1cccnc1)N1CCN(Cc2cccc(Cl)c2Cl)CC1

JUL-TUD-06b2044f-128
0.270

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O=C(NCc1cccc(-c2ccccn2)c1)c1cncnc1

MAR-TRE-9d18ae8c-46
0.270

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O=C(NCc1cccc(Cn2ccnc2)c1)c1cncnc1

MAR-TRE-8190bb11-34
0.270

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CC(C)N1CCN(C(=O)CCl)[C@H](CC(=O)Nc2cccnc2)C1

THO-SYG-f9b2970d-1
0.269

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O=C(NCc1cccc(N2CCCCC2=O)c1)c1cncnc1

MAR-TRE-9d18ae8c-65
0.269

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O=C(O)CCCc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-89
0.268

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CNS(=O)(=O)Cc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-4f781e27-99
0.268

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CN(c1ccc(CNC(=O)c2cncnc2)cc1)S(C)(=O)=O

MAR-TRE-799db12b-35
0.268

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O=C(CCl)N1CCC(c2nc(-c3cccnc3)nc3ccccc23)CC1

WAR-XCH-b0339bbe-19
0.268

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O=C(NCc1c(Cl)oc2ccccc12)c1cncnc1

MAR-TRE-4f781e27-100
0.267

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O=C(NC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-2
0.267

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O=C1CN(c2ccc(CNC(=O)c3cncnc3)cc2)CCN1

MAR-TRE-799db12b-72
0.267

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O=C(Cn1cc(NC(=O)c2cncnc2)cn1)Nc1cccnc1

MAR-TRE-c317dd82-59
0.267

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O=C(Cn1cccn1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-76
0.266

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O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-16
0.266

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O=C(NCc1cccnc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1

MAR-TRE-fd17a9b8-44
0.265

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O=C(CCl)CC1CNC(=O)N1c1cccnc1

NIM-UNI-0ea3b7bf-5
0.265

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CNCc1cc(-c2cc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)ccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-30
0.265

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CC(C)(C)OCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-44
0.264

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O=C1CC(Oc2cccc(C(=O)NCc3cncnc3)c2)N1

RAL-MED-2de63afb-5
0.264

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O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccnc1

SAD-SAT-135344c3-2
0.264

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O=C(CCl)N1CCN(c2cnccn2)CC1

SAD-SAT-5b1897b2-1
0.263

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C=C(C(=O)Nc1ccccc1)c1cccnc1

BEN-DND-031a96cc-8
0.263

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Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1cccnc1

DAR-DIA-bd041b9b-17
0.263

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Cc1cc(CNC(=O)c2cncnc2)ccc1S(C)(=O)=O

MAR-TRE-92684b97-11
0.262

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O=C(NCc1ccc2c(c1)CNC2=O)c1cncnc1

MAR-TRE-8190bb11-86
0.261

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COC(=O)CCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-82
0.261

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Cc1c(C(=O)CCl)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-14
0.261

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O=C(Nc1ccc(Cn2cc(CF)nn2)cc1)Nc1cccnc1

WIL-UNI-5578df48-16
0.261

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CCC[C@@H](N)C(=O)NCc1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-04c86cea-90
0.261

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Cn1ccnc1-c1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-8
0.261

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CNCc1cc(-c2cccc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)c2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-27
0.261

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CNCc1cc(-c2ccc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-28
0.261

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O=C(CCl)Nc1nc(=O)n(Cc2ccsc2)cc1-c1cccnc1

NIM-UNI-7ba87d62-4
0.260

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O=C(NC/C=C/Cl)Nc1cccnc1

MAK-UNK-d1e89583-1
0.260

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O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.260

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CS(=O)(=O)c1cc(CNC(=O)c2cncnc2)ccn1

MAR-TRE-be9ff7d2-17
0.259

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O=C(Nc1cccnc1)C1(n2cnnn2)CCCCC1

MAR-TRE-04c86cea-86
0.259

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O=C(NCc1ccc2c(c1)COCC2)c1cncnc1

MAR-TRE-4f781e27-88
0.258

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O=C(Nc1ccc(CNC(=O)C2CCC2)cc1)Nc1cccnc1

WIL-UNI-5578df48-17
0.258

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O=C(CCl)Nc1nc(=O)n(Cc2ccccc2)cc1-c1cccnc1

MED-COV-4280ac29-28
0.258

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CNCc1cc(-c2cccc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)c2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-12
0.258

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O=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1cncnc1

MAR-TRE-799db12b-14
0.258

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CCN1C(=O)CC(NC(=O)c2cncnc2)C1c1cccnc1

MAR-TRE-a9136c7b-86
0.258

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O=C(NCc1cccc(NC(=O)c2ccccn2)c1)c1cncnc1

MAR-TRE-92684b97-6
0.258

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1Cc1cccnc1

DAV-CRI-1c77f7a9-1
0.258

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)c3cccnc3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-65
0.257

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CNCc1cc(-c2c(F)cccc2N(C(=O)C2CCN(C(=O)CCl)CC2)C(C)C)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-31
0.256

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CNCc1cc(-c2ccccc2CN(C(=O)C2CCN(C(=O)CCl)CC2)C(C)C)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-26
0.256

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C=C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

BEN-DND-61647d40-20
0.256

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1ccccc1

STE-KUL-2e0d2e88-1
0.256

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Discussion:

Contributor: Maksym Voznyy - Wed, 20 May 2020 10:39:35 +0000