Molecule Details

WIL-UNI-2a57d06c-44 View Submission
Cc1nn2c(CNc3ccc4oc(=O)n(C)c4c3)c(C)nc2s1
Molecular Properties
SMILES:
Cc1nn2c(CNc3ccc4oc(=O)n(C)c4c3)c(C)nc2s1
MW: 329.09
Fraction sp3: 0.27
HBA: 8
HBD: 1
Rotatable Bonds: 3
TPSA: 77.36
cLogP: 2.46
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Shipped: 2021-11-18

Cc1nn2c(CNc3ccc(Cn4cncn4)cc3)c(C)nc2s1

WIL-UNI-d4749f31-40
0.460

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Cn1c(=O)oc2cc(CNc3ccc4scnc4c3)ccc21

WIL-UNI-2a57d06c-17
0.282

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Cc1nc2ccc(NC(=O)Cn3ncn4nccc4c3=O)cc2s1

WIL-UNI-2a57d06c-35
0.221

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Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4ncccc4c3)ccc21

WIL-UNI-d4749f31-27
0.220

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Cc1nc2ncnn2c2ccn(CCN3CCOCC3)c(=O)c12

MAR-TRE-f5c2d31c-68
0.217

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Cc1ccc(NCc2nnc3n(C)c(=O)c4ccccc4n23)cc1C

WIL-UNI-d4749f31-1
0.215

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Cn1c(NCc2cn3ccnc3s2)nc2ccccc21

WIL-UNI-2a57d06c-47
0.204

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Cc1nc2sccn2c1CN(C)C(=O)c1cnc2sccn2c1=O

WIL-UNI-2a57d06c-10
0.204

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Cc1nc2ccc(NC(=O)NCc3ccc4[nH]c(=O)[nH]c4c3)cc2o1

WIL-UNI-2a57d06c-40
0.204

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Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.202

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Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1

JAG-UCB-ef2c0e8e-3
0.202

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Cc1cn2c(CNC(=O)c3cnn4ccccc34)c(C)nc2s1

WIL-UNI-d4749f31-10
0.200

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Cc1nc(C#N)n(C)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-24
0.198

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Cc1cn(C)c(CC(=O)Nc2cccnc2)c1C(=O)O

MAR-TRE-67513f76-13
0.198

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COC(=O)c1ccc(CNC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)o1

MAR-TRE-fd17a9b8-88
0.197

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Cc1ccc(SCC(=O)NCCCn2nc3ccccn3c2=O)cc1

AAR-UNI-c25c2f1e-85
0.196

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Cc1cc2c(=O)n(C)c(SCC#N)nc2s1

MAR-TRE-0fda4e82-35
0.196

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Cc1nc2cc(NC(=O)Cn3cnc4c(cnn4C)c3=O)ccc2o1

WIL-UNI-2a57d06c-3
0.195

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Cc1cc(C)n(-c2nc(CC(=O)Nc3cccnc3)cs2)n1

MAR-TRE-67513f76-22
0.194

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COC(=O)c1ccc2oc(=O)n(CC#N)c2c1

MAR-TRE-a3327163-14
0.194

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Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCl

MAR-TRE-6a44bbf2-23
0.192

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Cc1[nH]c2ncnc(NC(=O)c3cccc4c3oc(=O)n4C)c2c1C

COM-UCB-8c7d23dc-18
0.191

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Cc1c(CC(=O)Nc2cccnc2)c(=O)oc2cc(O)ccc12

MAR-TRE-04c86cea-41
0.191

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Cc1cn2c(CNC(=O)c3ccc4nccnc4c3)c(C)nc2s1

WIL-UNI-2a57d06c-12
0.191

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Cc1nc(C#N)n(C)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-25
0.190

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CCNc1ccc(NCc2cnc(C)c(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-af83ef51-27
0.190

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(NCC#N)cc2C#N)c1

MAK-UNK-10dfa458-43
0.190

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Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1

JOH-UNI-bfb4c0fd-1
0.189

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Cc1nc2c(C#N)cnn2c(O)c1CC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-46
0.189

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Cc1ccc(-c2nc(NC(=O)c3cc4ccccc4o3)sc2C)cc1

MAT-POS-ea426761-6
0.189

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Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-2
0.189

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CCNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)c1

MAK-UNK-af83ef51-22
0.188

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Cc1cc2c(N)nc(=O)n(CC(=O)Nc3cccc(Cl)c3)c2s1

JAG-UCB-77729364-1
0.188

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C=Cc1cc(NCC)ccc1Nc1cc(C)cc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-10dfa458-19
0.186

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Cc1c(CC(=O)Nc2cccnc2)c(=O)oc2cc(O)c(Cl)cc12

MAR-TRE-b77b7921-39
0.186

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Cc1cc2ncc(C(=O)Nc3ccc4oc(C)nc4c3)c(C)n2n1

WIL-UNI-2a57d06c-4
0.186

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Cc1nn(C)c2[nH]nc(NC(=O)Cc3cccc(Cl)c3)c12

EDJ-MED-c8e7a002-6
0.185

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NC(Cc1ccc2oc(=O)[nH]c2c1)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-51
0.185

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Cc1nc(-c2cccc(NCc3ccccc3C)c2)n[nH]1

RED-RED-10c9212c-28
0.184

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Cc1nc2cc(C(=O)NNc3nc4ccncc4s3)ccc2o1

WIL-UNI-d4749f31-42
0.184

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CN(CCNC(=O)c1cocn1)C(=O)c1ccc2oc(=O)[nH]c2c1

WIL-UNI-1faa9b10-48
0.184

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Cc1nnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-5
0.184

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Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

JOH-UNI-114aab7b-1
0.183

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Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

SER-UNI-400afb01-2
0.183

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Cc1cc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n2n1

MAR-TRE-3e4e6814-14
0.183

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Cc1nnc(SCC(=O)Nc2ccc(C#N)cc2)s1

MAR-TRE-0fda4e82-81
0.182

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Cc1cc2c(=O)[nH]c(CSCC(=O)NCc3cccnc3)nc2s1

MAR-TRE-fd17a9b8-80
0.181

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Cn1nc(NC(=O)Cc2cccc(Cl)c2)c2ccccc21

NAU-LAT-a5c7d7cb-11
0.181

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Cc1cc(C(=O)CCl)c(C)n1NC(=O)c1n[nH]c(=O)c2ccccc12

TAT-ENA-80bfd3e5-37
0.180

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Cc1cc(C(=O)CCl)c(C)n1NC(=O)c1n[nH]c(=O)c2ccccc12

MAT-POS-fa06b69f-9
0.180

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Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3cccnc3)n2)n1

KEI-TRE-d5e2018a-26
0.180

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CCCn1nc(C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2c1=O

UNK-UNK-2ede4078-62
0.180

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Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)cc(C)c2c(C)nn(C)c21

JAG-UCB-3b0e85f1-1
0.180

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COc1ccc(CNc2nc(C)c(C(=O)NCc3ccco3)s2)cc1

MAR-TRE-fd17a9b8-81
0.180

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

DAR-DIA-bd041b9b-26
0.180

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N#CCn1c(=O)oc2ccccc21

MAR-TRE-1c920f6f-23
0.180

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Cc1cc2c(=O)n(CC(=O)Nc3ccc(F)c(F)c3)c3cccnc3n2n1

MAR-TRE-67513f76-76
0.179

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CCNc1nc(C)c(C(=O)N2CCC3(CC2)C(=O)N(C)c2ccccc23)s1

MAT-POS-ea426761-107
0.179

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Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1

KEI-TRE-fa9ada3e-16
0.179

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COCCn1cc(CC(=O)NC(C)(C)C)c2cccnc21

MAR-TRE-3159af1a-13
0.179

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Cc1nc2c(NC(=O)Cc3c(C)noc3C)cccn2n1

MAR-TRE-67513f76-25
0.179

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O=C(c1cc(=O)c2ccccc2o1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-48
0.179

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O=C(COc1csc(CCl)n1)C(O)C(O)CO

MAR-TRE-36bf7dba-12
0.179

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Cc1nc(CN2CCN(C(=O)CCl)CC2)cs1

SAD-SAT-5b1897b2-2
0.179

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Cc1ccc(CNC(=O)Cn2c(=O)c(=O)n(Cc3ccc(C)cc3)c3ncccc32)cc1

MAR-TRE-f6f5f473-66
0.179

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Cc1nn(-c2nc(CC(=O)Nc3cccnc3)cs2)c(C)c1Cl

MAR-TRE-67513f76-69
0.179

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Cc1cc2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc3n2n1

MAR-TRE-4b834d9a-18
0.178

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Cc1cc2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)c3cccnc3n2n1

MAR-TRE-4b834d9a-5
0.178

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Cc1cc2c(=O)n(CC(=O)NCc3cccs3)c3cccnc3n2n1

MAR-TRE-4b834d9a-47
0.178

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Cc1nc2cc(NC(=O)c3cncnc3)ccc2n1C(CO)CO

MAR-TRE-c317dd82-16
0.178

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Cc1cc(C)n2nc(SCC(=O)Nc3ccc(O)cc3)nc2n1

MAR-TRE-f5c2d31c-17
0.178

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Cc1nc(-c2ccccc2)c(NCC(C2CCC(c3cn(C)nn3)N2)S(C)(=O)=O)s1

JAC-SHE-fb00f511-1
0.177

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O=C(Cc1ccc(Cl)s1)Nc1cccnc1

DAR-DIA-842b4336-13
0.177

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.177

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CCc1cccc(NC(=O)Cn2c(=O)c3cc(C)nn3c3ncccc32)c1

MAR-TRE-b77b7921-90
0.176

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CCc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-39
0.176

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Cc1nc(NCCNC(=O)Nc2cccc(F)c2C)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-54
0.176

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Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-13
0.176

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Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-83
0.176

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Cc1cc(C)n2nc(CC(=O)Nc3cccnc3)nc2n1

MAR-TRE-9c797165-14
0.176

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Cc1nc2ccccc2n(CC(=O)Nc2cccnc2)c1=O

MAR-TRE-4b834d9a-96
0.176

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Cc1ncc(CC2(CC(=O)Nc3cccnc3)CCCC2)s1

CHR-SOS-59746812-3
0.176

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Cc1ccc2occ(CC(=O)Nc3cncc4ccccc34)c2c1

BAR-COM-0f94fc3d-47
0.175

View
Cc1nc2ccccn2c1CC(=O)N1Cc2nc(C)n(C)c(=O)c2C1

MAR-TRE-c8530538-36
0.175

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

MAR-TRE-6a44bbf2-70
0.175

View
Cc1cc2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc3n2n1

MAR-TRE-4b834d9a-22
0.175

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CC(=O)Nc1ccc(CCNC(=O)NCc2nc(C)c(C)s2)cc1

AAR-UNI-c25c2f1e-90
0.175

View
Cc1nc2scc(C)n2c1CN1CCN(Cc2ccsc2)CC1

JAR-KUA-41bd5a3d-15
0.175

View
Cc1ncccc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-66
0.175

View
Cc1nc2ncnn2c2ccn(CC(=O)O)c(=O)c12

MAR-TRE-f5c2d31c-87
0.175

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Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cc(C)ccc5C)nc34)n2)cc1

KOV-VNK-5e1a909f-29
0.175

View
COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)cc1

KOV-VNK-5e1a909f-30
0.175

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Cc1nc2ccc(NCc3cnc4ccccn34)cn2n1

WIL-UNI-2a57d06c-13
0.174

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Cc1ncc(CC2(CC(=O)Nc3cccnc3)CCCCC2)s1

CHR-SOS-59746812-4
0.174

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Cc1cccc(N(c2ccc(N)s2)C2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-12
0.174

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O=C(NCc1cncs1)Nc1cccc(N2CCOCC2)c1

BAR-COM-4e090d3a-58
0.174

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Cc1cc2c(=O)[nH]c(CSCC(=O)Nc3cccnc3)nc2s1

MAR-TRE-04c86cea-96
0.174

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COc1ccc(CCn2c(=O)c3ncccc3n(CC(N)=O)c2=O)cc1OC

MAR-TRE-4b834d9a-98
0.174

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COCCn1cc(CC(=O)NCc2cccc(C)c2)c2cccnc21

MAR-TRE-3159af1a-4
0.174

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Cc1c(C(=O)CCl)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-6
0.174

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Discussion:

Contributor: William McCorkindale, University of Cambridge - Sun, 22 Aug 2021 22:51:15 +0000