Molecule Details

JAR-KUA-8c13982c-18 View Submission
COc1cc(OC)c(OC)cc1CN1CCN(Cc2cc(OC)c3c(c2)OCO3)CC1
Molecular Properties
SMILES:
COc1cc(OC)c(OC)cc1CN1CCN(Cc2cc(OC)c3c(c2)OCO3)CC1
MW: 430.21
Fraction sp3: 0.48
HBA: 8
HBD: 0
Rotatable Bonds: 8
TPSA: 61.86
cLogP: 2.77
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-6746113476
MolPort: MolPort-002-173-223

Filter58_polyphenol2

COc1cc(C)c(CN2CCN(C(=O)CCl)CC2)cc1OC

SAD-SAT-65574d3f-10
0.293

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COc1cc(-c2nccn2Cc2cccc3[nH]ccc23)cc2c1OCO2

MAT-POS-ea426761-71
0.287

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O=C(CCl)N1CCN(Cc2cc(O)cc3c2OCO3)CC1

NEH-REV-107bcf72-3
0.279

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COc1cc(CN2CCN(C(=O)CCl)CC2)c([N+](=O)[O-])cc1OC

DRR-IMP-38dce17f-8
0.276

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COCc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-33
0.259

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OCCOCCN1CCN(Cc2ccc3c(c2)OCO3)CC1

MAR-TRE-fd17a9b8-38
0.253

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C=CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1

SAD-SAT-2ceae68f-8
0.247

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O=c1[nH]nc(SCc2cc(Cl)c3c(c2)OCO3)n1C1CC1

KRI-MAR-d2e3ef86-24
0.237

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COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1F

SAD-SAT-5b1897b2-5
0.233

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

JOH-UNI-0e1753c1-1
0.233

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCO3)CC1

MAK-UNK-7c9d1431-14
0.233

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COc1cc(Cl)c(Cl)cc1CN1CCC(Cc2cccnc2)C1=O

JUL-TUD-06b2044f-78
0.228

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COC1CCN([C@H](C)Cc2ccc3c(c2)OCO3)CC1

JOH-IMS-7e73aedd-1
0.225

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COc1ccc(CN2CCC(C(=O)NCCN3CCOCC3)CC2)c(OC)c1

MAR-TRE-fd17a9b8-36
0.221

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C=CC(=O)NCc1ccc(C(=O)N2CCN(Cc3cc(F)ccc3OC)CC2)cc1

SAD-SAT-f0a2747f-8
0.217

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C[C@H](O)N1CCN(Cc2cc(C#N)cnc2[NH])CC1

JOH-UNK-14e6adc5-6
0.213

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CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

KIM-UNI-2ee5d8f9-1
0.212

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COc1cc(Cl)cc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1F

ALP-POS-3fc1724e-4
0.205

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COCCc1ccc(Cl)cc1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-37
0.204

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CC(=O)Nc1cc(C#N)cc(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-16
0.204

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CCOC(=O)CN1CCN(Cc2cc(=O)oc3ccc(CC)cc23)CC1

MAT-POS-b5746674-114
0.204

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C=CC(=O)N1CCN(Cc2cc(Cl)cc3cccc(OCCN4CCN(C)CC4)c23)CC1

SEA-TRI-98d2cd42-1
0.204

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Cc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-2
0.202

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O=C(CCl)N1CCN(Cc2cc(F)cc(Cl)c2)CC1

SAD-SAT-581007d4-1
0.202

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

WIL-LEE-23e8b574-3
0.202

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CC(=O)N1CCN(Cc2ccc(-c3ccnc(Cl)n3)c(Cl)c2)CC1

BEN-VAN-c986b20b-10
0.200

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

MAR-TRE-fd17a9b8-44
0.200

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O=C(CCl)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1

PAU-UNI-8cdd41c7-1
0.200

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C=CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-8
0.200

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3cccc(OCCN4CCOCC4)c23)CC1

SEA-TRI-67e8f1c7-1
0.198

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CCOc1cc(CN2CCN(C(C)=O)CC2)cc(F)c1-c1cc(C)ncn1

BEN-VAN-c986b20b-6
0.198

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CCOc1cc(CN2CCN(C(C)=O)CC2)cc(Cl)c1-c1cc(C)ncn1

BEN-VAN-c986b20b-7
0.198

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CC(=O)Nc1cnccc1Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-2
0.198

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CCNc1ncc(OC)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-5
0.198

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COc1cc2c(cc1OC)CN(Cc1ccc(C(F)(F)F)cc1)CC2

JAR-KUA-8c13982c-8
0.198

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(NCC(C)c2ccc(S(N)(=O)=O)cc2)c1

MAK-UNK-af83ef51-17
0.196

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COc1ccc(Cl)cc1CN1CCN(C(=O)CCl)C[C@H]1CC(C)C

HYO-UNK-1dbfcf16-1
0.196

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CC(=O)N1CCN(Cc2ccc3ccc(S(N)(=O)=O)cc3c2)CC1

JAN-GHE-1d98ec1c-1
0.196

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O=C(CCl)N1CCN(Cc2ccc3c(c2)CCO3)CC1

MAK-UNK-7c9d1431-18
0.196

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

PAT-UNK-b2d83456-2
0.195

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COc1cc(OC)c(C(=O)c2nc(O)sc2CCl)cc1OC

MAR-TRE-aca67d11-1
0.193

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CCOc1cc(CN2CCN(C(C)=O)CC2)cc(F)c1-c1cc(CC)ncn1

BEN-VAN-c986b20b-11
0.192

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CC(C)SCc1ccc2c(c1)OCO2

JOH-IMS-0f19a540-10
0.192

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CC(=O)N1CCN(Cc2cc(Cl)cnc2NCCO)CC1

JAN-GHE-fd8d85a5-3
0.191

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CC#Cc1ccc(NCC)c(CN2CCN(C(C)=O)CC2)c1

JAN-GHE-fd8d85a5-9
0.191

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COc1cc(CO)cc(OC)c1O

MAR-TRE-ebcc4ad6-26
0.191

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAK-UNK-7c9d1431-16
0.191

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAR-TRE-6a44bbf2-54
0.191

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CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3OC)CC1)OCO2

ROD-UFR-d5063330-1
0.190

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

JOH-UNI-0e1753c1-2
0.190

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Cc1cc2oc(=O)cc(CN3CCN(c4cccc(Cl)c4)CC3)c2cc1C

MAT-POS-b5746674-115
0.190

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Clc1cccc(CN2CCOCC2)c1

AAR-POS-0daf6b7e-29
0.190

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Clc1cccc(CN2CCOCC2)c1

JOH-IMS-1436231f-6
0.190

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COc1ccc2cncc(C(=O)N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c2c1

JUL-TUD-06b2044f-74
0.189

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(S(N)(=O)=O)c1

SAD-SAT-581007d4-4
0.189

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NS(=O)(=O)c1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-3
0.189

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COc1cc2c(cc1-c1nccn1CCc1cccc(F)c1)OCO2

MAT-POS-ea426761-70
0.189

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COC(=O)C(NS(=O)(=O)NS(N)(=O)=O)c1ccc(CN2CCN(C(=O)CCl)CC2)cc1C

MAK-UNK-af83ef51-14
0.189

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O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-7
0.188

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O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

MAT-POS-2db6411e-2
0.188

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CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O

MAR-UCB-195bc32d-41
0.188

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COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O

MAR-TRE-fffca54f-31
0.188

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COc1cc(CC2C(=O)OCC2Cc2ccc(OC)c(OC)c2)ccc1O

MAR-TRE-ebcc4ad6-9
0.188

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CCNc1ncc(F)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-1
0.188

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COc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-18
0.187

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COc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

DAR-DIA-fb20be43-14
0.187

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O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)[C@@H]1COc2ccc(Cl)cc21

ERI-UCB-b3e6b0c2-14
0.186

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Cc1cc(-c2ccc(CN3CCN(C(=O)C(F)(F)F)CC3)c(F)c2F)ncn1

BEN-VAN-c986b20b-9
0.186

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CCc1ccc2oc(=O)cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1

MAT-POS-b5746674-116
0.186

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

PAT-UNK-b2d83456-1
0.186

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

MAK-UNK-6ca90168-13
0.186

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O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC1

NEH-REV-107bcf72-5
0.186

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

JOH-UNI-23d9e1b1-1
0.186

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COc1c(Cl)cc(Cl)cc1CN1CCN(C(=O)c2cncc3ccc(F)cc23)CC1

JUL-TUD-06b2044f-73
0.186

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CCc1c(F)[nH]c2c(Oc3cc(C)c(Cl)cn3)cc(OC)c(Cl)c12

BEN-VAN-d8fd1356-1
0.186

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Cc1ccncc1CCc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-16
0.186

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COc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1

DAR-DIA-fb20be43-7
0.186

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COc1cccc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

ERI-UCB-a0b0dbcb-11
0.185

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O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1COc2ccc(Cl)cc21

ERI-UCB-b3e6b0c2-6
0.185

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CC(C)OCCCc1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-3
0.185

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CC(O)CNC(=O)C(=O)NCc1ccc2c(c1)OCO2

MAR-TRE-fd17a9b8-13
0.185

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

MAK-UNK-af83ef51-11
0.184

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COc1ccc(Cc2cnc(N)nc2N)cc1OC

MAR-TRE-3724962b-28
0.184

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COc1ccc(Cl)cc1N1CCN(Cc2cc(=O)[nH]c3ccccc23)C1=O

JAG-UCB-c37fbdcd-1
0.183

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COc1cc(C[C@@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-52
0.183

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CCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-21
0.183

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COc1ccccc1N1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1

JAR-KUA-8c13982c-16
0.183

View
C=CC(=O)N1CCN(Cc2cccc(OC3CCCC(OC)C3)c2)CC1

MAK-UNK-10dfa458-14
0.183

View
COc1ccc(N2C(=O)C(Oc3ccc(Cl)cc3Cl)C2c2ccc3c(c2)OCO3)cc1

JAR-KUA-8c13982c-15
0.182

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CC(=O)N1CCN(Cc2cc(Cl)c3c(c2)CC(S(N)(=O)=O)CC3)CC1

HEI-REL-0c990a45-5
0.182

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O=C(Nc1cccc(CN2CCOCC2)c1)C(=O)c1ccncc1

MAK-UNK-987948f6-11
0.182

View
Cc1ccncc1CC1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-18
0.182

View
CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)Nc1cccc(CN2CCCC2)c1

FRA-BIO-8bf1eac9-4
0.182

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Cn1c(=O)c2c(nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2CC(=O)c2ccc(Br)cc2)n(C)c1=O

BRU-UNI-248b30bc-44
0.182

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Cn1cc(C(=O)N2CCN(Cc3cc(Cl)cc(Cl)c3F)CC2)cn1

JUL-TUD-06b2044f-119
0.182

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CC(=O)Nc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-3
0.182

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COCCc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

JOK-SYG-b9f02a42-3
0.182

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O=C(NCc1ccc2c(c1)OCO2)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl

LON-WEI-5e7d1b3e-10
0.182

View
O=C(NCc1ccc2c(c1)OCO2)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl

LON-WEI-4d77710c-10
0.182

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CC(=O)NCCc1cn(C)c2cc(CN3CCN(C(=O)CCl)CC3)ccc12

TAM-UNI-d1c3dd9f-19
0.181

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Discussion:

Contributor: Jarryl D'Oyley, Kuano - Tue, 20 Oct 2020 08:18:36 +0000