Molecule Details

WAR-XCH-b0339bbe-13 View Submission
N#Cc1ccccc1CNC1(C#Cc2ccccn2)CCCCC1
Molecular Properties
SMILES:
N#Cc1ccccc1CNC1(C#Cc2ccccn2)CCCCC1
MW: 315.42
Fraction sp3: 0.33
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 48.71
cLogP: 3.79748
Covalent Warhead: ✔️
Covalent Fragment: ✔️

triple bond

CC(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-21

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20

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N#Cc1ccccc1CNC1(C#Cc2cccnc2)CCCCC1

WAR-XCH-b0339bbe-14
0.610

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N#Cc1ccccc1CNC1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-8
0.566

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Cc1ccncc1NCc1ccncc1NC1(C#Cc2ccccn2)CCCCC1

WAR-XCH-bdd24732-45
0.406

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Cc1ncc(C2(NC3(C#Cc4ccccn4)CCCC3)CCCCC2)s1

WAR-XCH-e55cba98-1
0.393

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCCCC1

CHR-SOS-6c45c019-1
0.391

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N#Cc1ccc(NCC2(C#Cc3ccccn3)CCCCC2)nc1

WAR-XCH-b0339bbe-16
0.391

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O=C(CC1(NC2(C#Cc3ccccn3)CCCC2)CCCCC1)Nc1cccnc1

WAR-XCH-e55cba98-13
0.367

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCCC1

CHR-SOS-6c45c019-4
0.355

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O=C(Nc1ccccc1O)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-b0339bbe-17
0.348

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCC1

CHR-SOS-6c45c019-7
0.348

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O=C(CC1(C#Cc2ccccn2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-1
0.330

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CC1

CHR-SOS-6c45c019-10
0.326

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Cn1ccc2cccc(C3(C#Cc4ccccn4)CCCCC3)c21

WAR-XCH-79d12f6e-16
0.323

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NS(=O)(=O)c1cccc(C2(C#Cc3ccccn3)CCCC2)c1

WAR-XCH-e55cba98-12
0.311

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N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.310

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C(#CC1(c2cc(CCc3cn[nH]c3)ccn2)CCCCC1)c1ccccn1

WAR-XCH-bdd24732-35
0.309

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

WAR-XCH-bdd24732-43
0.307

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OCc1ccncc1-c1cc(C2(C#Cc3ccccn3)CCCCC2)ccn1

WAR-XCH-79d12f6e-15
0.307

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

WAR-XCH-bdd24732-42
0.304

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O=C(c1ccccc1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-bdd24732-44
0.303

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O=S(=O)(c1ccsc1)N1CCN(C2(C#Cc3ccccn3)CCCCC2)CC1

WAR-XCH-e55cba98-4
0.299

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OCc1ccncc1CCc1ccnc(C2(C#Cc3ccccn3)CCCCC2)c1

WAR-XCH-bdd24732-21
0.298

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O=S(=O)(c1cccc(F)c1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-bdd24732-41
0.292

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CC(=O)NCCc1c[nH]c2c(C3(C#Cc4ccccn4)CCCC3)cc(F)cc12

WAR-XCH-e55cba98-2
0.284

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Cc1ccc(S(=O)(=O)NCc2ccccc2C#N)c(C)c1

WAR-XCH-79d12f6e-2
0.281

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O=S(=O)(c1ccsc1)N1CCN(C2(C#Cc3ccccn3)CCCC2)CC1

WAR-XCH-e55cba98-8
0.278

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Cc1ccc(C)c(S(=O)(=O)NCc2ccccc2C#N)c1

WAR-XCH-79d12f6e-11
0.278

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N#Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-9
0.274

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N#Cc1ccccc1CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-46
0.272

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CC(=O)NCCc1c[nH]c2c(NCc3ccccc3C#N)cc(F)cc12

GAB-REV-4a4e2ff3-13
0.264

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N#Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-40
0.242

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OCC1(c2ccccn2)CCCC1

AAR-POS-0daf6b7e-22
0.237

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N#Cc1ccccc1COc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-63
0.233

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N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.232

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

WAR-XCH-72a8c209-6
0.230

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c1ccc(C2(COc3ccccc3CNc3nc4ccccc4[nH]3)CCCC2)nc1

MAK-UNK-1bb0b7ee-5
0.229

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N#Cc1cccnc1NCc1ccc2c(c1)OCO2

MAR-TRE-0fda4e82-9
0.229

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCCCC1

CHR-SOS-6c45c019-13
0.229

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CC(Sc1ncccc1C#N)C(=O)Nc1nccs1

MAR-TRE-6c5ef77a-40
0.227

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c1ccc(OCC2(c3ccccn3)CCCC2)nc1

MAK-UNK-1bb0b7ee-1
0.226

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N#Cc1ccccc1NC(=O)Cc1c[nH]c2ncccc12

ANT-DIA-3c79be55-1
0.224

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N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.224

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.224

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Cn1cnc(C#CC2(NC3CCN(C(=O)CCl)CC3)CCCCC2)c1

WAR-XCH-e55cba98-7
0.223

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N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O

GER-UNI-cfb91824-1
0.218

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

WAR-XCH-72a8c209-11
0.218

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CC(=O)NC(Cc1ccc(OCC2(c3ccccn3)CCCC2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-30
0.217

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COc1cc(CO)ccc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-93
0.215

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Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCCCC1

CHR-SOS-6c45c019-3
0.214

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.213

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CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.212

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Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCCCC1

CHR-SOS-6c45c019-2
0.212

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O=C(CC1(C#Cc2ccncn2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-7
0.212

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N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.211

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O=C(CC1(C#Cc2c[nH]cn2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-6
0.210

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N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1

NAU-LAT-445f63e5-4
0.209

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COc1cc(CO)c(Br)cc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-83
0.208

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N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.208

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O=C(Cc1c[nH]c2ncccc12)NCC1(C(=O)O)CCCCC1

MAR-TRE-3159af1a-41
0.206

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N#Cc1c(NC(=O)CSc2ccccn2)sc2c1CCCCC2

MAR-TRE-14ce9fd6-36
0.206

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N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.205

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

WAR-XCH-72a8c209-10
0.204

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)OCC1(c2ccccn2)CCCC1

MAK-UNK-1bb0b7ee-3
0.204

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Nc1nccc(C#CC2(CC(=O)Nc3cccnc3)CCCCC2)n1

CHR-SOS-54d5cf3e-5
0.204

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O=C(CC1(C#Cc2cccnn2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-6
0.202

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O=C(CC1(C#Cc2cc[nH]n2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-7
0.202

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O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1Cc1ccccn1

MAR-TRE-b77b7921-86
0.202

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1Cc1ccccn1

THO-SYG-cc9e9a11-3
0.202

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O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-74c6519b-4
0.202

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

MAK-UNK-bae89c02-2
0.200

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CC(Cl)C(=O)NC1(C#N)CCCCC1

MAK-UNK-f983951f-8
0.200

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O=S1(=O)CC(OCC2(c3ccccn3)CCCC2)C1

MAK-UNK-1bb0b7ee-2
0.200

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N#Cc1ccccc1OCCOCCN1CCCCC1

MAR-TRE-1c920f6f-6
0.200

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCCC1

CHR-SOS-6c45c019-14
0.198

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Cc1ccncc1NC(=O)Cc1ccccc1-c1ccccn1

THO-SYG-cc9e9a11-2
0.198

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O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)NC1CCCCC1

MAR-TRE-04c86cea-10
0.196

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Cn1cnc(C#CC2(CC(=O)Nc3cccnc3)CCCCC2)c1

CHR-SOS-b301fc01-4
0.196

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Cc1cc(C#CC2(CC(=O)Nc3cccnc3)CCCCC2)n[nH]1

CHR-SOS-54d5cf3e-8
0.196

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N#CC1(CC(=O)Nc2cnccc2CO)CCCCC1

CHA-KIN-ceadbd93-5
0.196

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CN(C)CCNCCCOc1ccccc1C#N

MAR-TRE-a3327163-65
0.196

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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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c1ccc(Oc2ccccc2CNc2nc3ccccc3[nH]2)nc1

MAK-UNK-1bb0b7ee-9
0.194

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Cc1cc(C(=O)CSc2ncccc2C#N)c(C)n1C

MAR-TRE-6c5ef77a-93
0.194

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N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.194

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N#Cc1ccccc1OCCCCSc1ncccn1

MAR-TRE-14ce9fd6-3
0.194

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c1ccc(CN2CCOC(COCC3(c4ccccn4)CCCC3)C2)cc1

MAK-UNK-a7992eb3-24
0.193

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1-c1ccccn1

THO-SYG-cc9e9a11-4
0.193

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CSc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-37
0.192

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CC(=O)c1cc(C#N)c(SCc2ccccn2)nc1C

MAR-TRE-0fda4e82-12
0.192

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O=c1c2ncccc2n(Cc2cccc3ccccc23)c(=O)n1Cc1ccccn1

MAR-TRE-f6f5f473-10
0.191

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCC1

CHR-SOS-6c45c019-15
0.190

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N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.190

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Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.190

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N#CC1(NC(=O)CCl)CCCCC1

MAK-UNK-f983951f-14
0.190

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N#CC1(NC(=O)CCl)CCCCCC1

MAK-UNK-f983951f-15
0.190

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CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.189

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N#Cc1ccccc1C(Cl)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-8
0.189

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N#Cc1ccc(Cc2ccccn2)c(CC(=O)Nc2cnccc2CO)c1

THO-SYG-cc9e9a11-7
0.189

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COc1ccc(C2CC(F)S(N)=NN2C(=O)Cc2ccccn2)cc1OC

JON-UNI-93996c9d-7
0.189

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Cc1ccncc1NC(=O)Cc1ccccc1Cc1ccccn1

THO-SYG-cc9e9a11-1
0.188

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Discussion:

Contributor: Warren Thompson, XChem - Diamond Light Source - Thu, 02 Apr 2020 21:43:01 +0000