Molecule Details

RAF-POL-b61b4b25-8 View Submission
Cc1nnccc1C(=O)N1CC[C@@H]2OCC[C@@H]2C1
Molecular Properties
SMILES:
Cc1nnccc1C(=O)N1CC[C@@H]2OCC[C@@H]2C1
MW: 247.298
Fraction sp3: 0.62
HBA: 4
HBD: 0
Rotatable Bonds: 1
TPSA: 55.32
cLogP: 1.03602
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z2457457669

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

AAR-POS-d2a4d1df-16

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NC(=O)C1CCN(C(=O)c2ccccc2O)CC1

CLI-UNI-032f7715-3
0.256

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O=C(c1ccnc2[nH]cnc12)N1CCC[C@@H](F)C1

RAF-POL-950dada1-23
0.237

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Cc1ncoc1C(=O)N1CCC[C@H](n2c(=O)n(C)c3cccnc32)C1

MAR-TRE-67513f76-56
0.231

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

NIM-UNI-43fe0159-1
0.229

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Cc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)c(F)c2)cc1

RED-RED-10c9212c-20
0.227

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CC(=O)N1CCC(NC(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-2
0.227

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Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.227

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CC1CN(C(=O)Cn2cccn2)CCO1

AAR-POS-0daf6b7e-38
0.226

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COc1ccnc(CC2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-9
0.218

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CC(=O)Oc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-9
0.218

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CSc1ncc(CN2CCCC(CCC(=O)N3CCOCC3)C2)cn1

MAR-TRE-dab8f6ea-26
0.218

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Cc1c(C(=O)N2CCC(C3CCNC3)CC2)cccc1-c1ccccn1

LON-WEI-b2874fec-6
0.218

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CN(C(=O)C1CCOc2ccccc21)c1nncn1C1CC1

ANT-OPE-3d7cb11b-2
0.214

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Cc1nnc2ccc(N3CCCC(C(=O)N4CCC(C(N)=O)CC4)C3)nn12

MAR-TRE-fd17a9b8-11
0.214

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CCc1cn[nH]c1C1CCN(C(=O)c2cc(C(C)=O)c(C)[nH]c2=O)CC1

MAT-POS-ea426761-41
0.208

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NC(=O)c1c[nH]c(C(=O)NC2CCN(C(=O)c3ccns3)C2)c1

WIL-UNI-1faa9b10-39
0.208

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COc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1

ERI-UCB-a0b0dbcb-6
0.208

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CS(=O)(=O)c1ccccc1C(=O)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-12
0.207

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CN(C)Cc1ccc([C@H]2CN(C(=O)CCl)CCO2)cc1

JOK-SYG-8934678c-1
0.207

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O=C(c1cc2sccc2s1)N1CCOC(CN2CCOCC2)C1

JAR-KUA-672ec752-1
0.206

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Cc1cc(C)n(C2CCCN(C(=O)c3c[nH]c4ncccc34)C2)n1

RED-RED-10c9212c-43
0.206

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

NIM-UNI-43fe0159-7
0.205

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O=C(Nc1nncn1C1CC1)C1c2ccccc2Oc2ccccc21

NAU-LAT-8502cac5-4
0.204

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O=C(C1CNCC(C(=O)N2CCC(c3ccncn3)CC2)C1)N1CCOCC1

MAR-TRE-dab8f6ea-14
0.204

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O=C(CCl)N1CCC(c2ccc(O)cc2)OC1

NIM-UNI-43fe0159-3
0.202

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O=C(C1CCCN1C(=O)c1ccccc1)N1CCOCC1

GIA-UNK-d2defdc3-6
0.202

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CC(=O)c1cnc(N2CCC(C(=O)N3CCOCC3)CC2)nc1C

MAR-TRE-dab8f6ea-40
0.202

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CC1CN(C(=O)CN2CCC(Nc3ncccn3)C(O)C2)CC(C)O1

MAR-TRE-dab8f6ea-17
0.202

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NC(=O)C1CCN(C(=O)CCl)CO1

MAK-UNK-704ed37c-16
0.200

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CC1CC(C)CN(C(=O)c2ccccc2NC(=O)NCc2ccncn2)C1

BAR-COM-4e090d3a-17
0.200

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O=C(CCl)N1CCC(c2ccc(S)cc2)OC1

NIM-UNI-43fe0159-5
0.200

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CC(=O)Sc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-11
0.200

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(N2CCOc3ccccc32)C1

ERI-UCB-a0b0dbcb-7
0.198

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CCOc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3ccc(F)cc23)C1

MAT-POS-590ac91e-48
0.198

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CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21

BRU-THA-a358fbdd-2
0.198

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CC(=O)Nc1ccc(-n2cnc(C(=O)N3CCC(C(N)=O)CC3)c2)nc1

MAR-TRE-67513f76-53
0.198

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Cc1ccc(Nc2ccccc2C(=O)N2CCC(C3CCNC3)CC2)cc1

LON-WEI-b2874fec-2
0.198

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CC1CCN(C(=O)Cn2nnc3ccccc32)CC1

ANT-DIA-62e4526e-1
0.198

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CC(=O)NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-8
0.198

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C[C@@H]1CC[C@@H]1NC(=O)N1CC[C@H](c2nc[nH]n2)C1

RAF-POL-9fce0577-4
0.198

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O=C(C1CCCN(c2ccncc2)C1)N1CCOCC1

GIA-UNK-30c7cb75-5
0.198

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O=C(CCl)N1CCC(c2ccc(CO)cc2)OC1

NIM-UNI-43fe0159-4
0.198

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O=C(Nc1cccnc1)N1CC[C@@H](Br)C1

JOH-IMS-62aeb97d-3
0.198

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O=C(C1CCN(c2ccncc2)CC1)N1CCOCC1

GIA-UNK-30c7cb75-2
0.198

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CCOc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)C1

MAT-POS-590ac91e-49
0.196

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COCCn1cc(C2OCCC2C(=O)Nc2cccnc2)cn1

MAR-TRE-2fd8122f-12
0.196

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CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1nncn1C1CC1

ERI-UCB-9c7ec71b-3
0.196

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Cc1nnc2c(=O)n(CC(=O)N3CCOCC3)c3cccnc3n12

MAR-TRE-7f7bb9f0-29
0.196

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CCc1nccc(CN2CCC(C(=O)N3CCOCC3)CC2)n1

MAR-TRE-dab8f6ea-45
0.196

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COc1ccc(C2(CC(=O)N3CCC(C(N)=O)CC3)CCCCC2)cc1

WAR-XCH-72a8c209-3
0.196

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Cn1nccc1C1OCCC1CNC(=O)c1cncnc1

MAR-TRE-e82e6c98-10
0.196

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CCn1nccc1NC(=O)N1CCCCCO1

RAF-POL-950dada1-6
0.196

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

NIM-UNI-43fe0159-10
0.196

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CCn1nccc1NC(=O)N1CCCCCO1

RAF-POL-950dada1-4
0.196

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CCn1nccc1NC(=O)N1CCCCCO1

RAF-POL-8f876833-1
0.196

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Cc1nc(C2CCN(C(=O)c3ccc(Br)cc3)CC2)n[nH]1

RED-RED-10c9212c-1
0.196

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NS(=O)(=O)c1ccc(N2CCC([C@@H]3CCCO3)CC2)cc1

WAR-XCH-b72a1bbc-18
0.195

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NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-2
0.195

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O=C(CCl)N1CCC(c2ccc(CS)cc2)OC1

NIM-UNI-43fe0159-6
0.195

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O=C(c1ccccc1)N1CCC(Nc2ccccc2)C1

ZAC-WAB-0847d168-1
0.195

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CNC(=O)OC1CCN(C(=O)c2ccncc2)CC1

GIA-UNK-595fac82-3
0.195

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O=C(c1ccccc1O)N1CCCCC1

CLI-UNI-032f7715-1
0.195

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CC(=O)N1CCN(C(=O)c2ccsc2)CC1

MAK-UNK-6ca90168-19
0.195

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O=C(NC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-2
0.194

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Cc1ccc2c(c1)N1C(=O)OC[C@@H]1CCN(C(=O)c1c(C)noc1C)C2

BRU-UNI-418e22dc-9
0.194

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Cc1nc(O)nc(C)c1CCC(=O)N1CCOC(c2cccnc2)C1

MAR-TRE-dab8f6ea-28
0.194

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Cc1ccc(CCC(=O)N2CCC3C(CCC(=O)N3C3CC3)C2)o1

NJA-MAN-b9fb953f-10
0.194

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Cc1ccc(CCC(=O)N2CCC3C(CCC(=O)N3C3CC3)C2)o1

NJA-MAN-b8640440-1
0.194

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O=C(Nc1cnnn1C1CC1)N1CCOc2ccc(F)cc2C1

JAG-UCB-c61058a9-24
0.194

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CC(=O)N1CCC(Cn2ccnc2-c2cc3ccccc3s2)CC1

MAT-POS-ea426761-89
0.194

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O=C(NCC1CCCO1)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)C1

JUL-TUD-06b2044f-58
0.194

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CC(=O)Nc1cnccc1C(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-1
0.194

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CCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-13
0.194

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Cc1ccc(C2OCCCC2NC(=O)c2cncnc2)cn1

MAR-TRE-a9136c7b-96
0.194

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CC(=O)SCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-12
0.194

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CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.194

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Cc1c[nH]cc(C(=O)N2CCN[C@@H](C)C2)c1=O

RAF-POL-950dada1-2
0.193

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COc1ccccc1OC1CCCN(C(=O)c2cc(=O)[nH]c3ccc(Cl)cc23)C1

MAT-POS-590ac91e-54
0.193

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NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-32
0.193

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

RAL-THA-f8a0f917-2
0.192

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.192

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CC(=O)N1CCC(N(C(=O)Cc2cnccc2C)c2ccccc2)CC1

NAU-LAT-3f5f3993-3
0.192

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Cc1ccncc1NC(=O)C1SCN(CS(C)(=O)=O)C1=O

MAK-UNK-372b0df5-1
0.192

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Cc1ccnc2[nH]c(CC3CCN(C(=O)CCl)CC3)nc12

WAR-XCH-b0339bbe-3
0.192

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CC(C)(C)c1ccc(CNC(=O)C2CCN(C(=O)CCl)CC2)s1

SAD-SAT-29425be4-14
0.191

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Cc1nn(C(C)C)c(C)c1CC(=O)Nc1nncn1C1CC1

JAG-UCB-a3ef7265-19
0.191

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CC(=O)N1CCN(CC(=O)Nc2nnccc2C)CC1

BEN-DND-6de5dfa0-22
0.191

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N#CC1CN(C(=O)Cn2cccn2)CCO1

SAD-SAT-1b030f84-10
0.191

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Cc1cc(Cl)cc(CC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-8
0.191

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COc1cccc(CC2CN(C(=O)Cc3c(C)nc(N)nc3C)CCO2)c1

MAR-TRE-dab8f6ea-9
0.191

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CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)C1

MAR-TRE-d0525fbf-100
0.191

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-6
0.190

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Cc1nc2c(N3CCC(C(=O)N4CCOCC4)CC3)ncnc2o1

MAR-TRE-dab8f6ea-13
0.190

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CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-3
0.190

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CN1CCOC(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)C1

MAR-TRE-799db12b-8
0.190

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Cc1ccc(C(=O)N2CCN(C(=O)CCl)C(CC(=N)N)C2)cc1

SEL-UNI-cd366922-1
0.189

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COc1ccccc1OC1CCCN(C(=O)c2c(C)c(=O)[nH]c3ccccc23)C1

MAT-POS-590ac91e-44
0.189

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CCOc1ccccc1OC1CCN(C(=O)c2c(C)c(=O)[nH]c3ccccc23)C1

MAT-POS-590ac91e-45
0.189

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CC(=O)N1CCN(C(C)C(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-10
0.189

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Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N(C)Cc3cc(C)on3)CC2)cc1

SIM-SYN-3099a863-1
0.188

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Discussion:

Contributor: Rafał Madaj, Polish Academy of Sciences - Wed, 15 Apr 2020 11:08:04 +0000