Molecule Details

MAR-TRE-f5c2d31c-48 View Submission
NC(=O)C1CCN(Cc2nc(O)c3ccccc3n2)CC1
Molecular Properties
SMILES:
NC(=O)C1CCN(Cc2nc(O)c3ccccc3n2)CC1
MW: 286.14
Fraction sp3: 0.4
HBA: 5
HBD: 2
Rotatable Bonds: 3
TPSA: 92.34
cLogP: 1.03
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine SCR: Z274584790
Enamine Extended REAL: s_2230____678742____7465684
Mcule: MCULE-8350323692
Mcule Ultimate: ZKZIFAVTFJBJGS-UHFFFAOYSA-N
MolPort: MolPort-001-529-739

NC(=O)C1CCN(c2nc(NCCCO)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-23
0.384

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O=C(CSCc1nc(O)c2ccccc2n1)Nc1cccnc1

MAR-TRE-04c86cea-71
0.356

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O=C(CCc1nc(O)c2ccccc2n1)Nc1ccc(Cl)nc1

MAR-TRE-3e4e6814-31
0.356

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COc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1OC

MAR-TRE-f5c2d31c-91
0.308

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.306

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NC(=O)C1CCN(C/C=C(\C(=O)Nc2ccccc2)c2cccnc2)CC1

BEN-DND-031a96cc-7
0.298

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

CLI-UNI-032f7715-3
0.297

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

AAR-POS-0daf6b7e-32
0.293

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CC(=O)Nc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1

MAR-TRE-f5c2d31c-3
0.292

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NC(=O)CSc1nc(SCC(N)=O)c2ccccc2n1

MAR-TRE-f5c2d31c-30
0.291

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NC(=O)C1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1

MAR-TRE-fd17a9b8-65
0.289

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O=C(Nc1cc(Cl)nc2ccccc12)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-14
0.289

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O=C(NCCc1nnc2n1CCC2)c1cc(O)nc2ccccc12

RED-RED-10c9212c-27
0.283

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NC(=O)C1CCN(C(=O)CSc2nc(-c3ccccc3)n(-c3nc4ccccc4s3)n2)CC1

MAT-POS-ea426761-92
0.274

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NC(=O)C1CCN(C(=O)c2csc(NCc3ccccc3)n2)CC1

MAR-TRE-fd17a9b8-6
0.269

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Cc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c2ccccc2n1

UNK-UNK-2ede4078-75
0.266

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NC(=O)C1CCN(CC(=O)Nc2ncc3c(n2)CCCC3=O)CC1

MAR-TRE-fd17a9b8-98
0.266

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NC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-4
0.259

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

MAR-TRE-dab8f6ea-45
0.253

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NC(=O)C1CCN(C(=O)c2csc(NCc3ccccc3Cl)n2)CC1

MAR-TRE-fd17a9b8-3
0.250

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

MAK-UNK-750cfbcc-1
0.250

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Nn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O

KRI-MAR-d2e3ef86-17
0.247

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Cc1cccc(CS(=O)(=O)N2CCC(C(N)=O)CC2)c1

JAG-UCB-ef2c0e8e-8
0.247

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O=C(S)C1CCN(C(=O)Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-5
0.244

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.244

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.241

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c1cncc(-c2nc(N3CCN(Cc4ccsc4)CC3)c3ccccc3n2)c1

JAR-KUA-8c13982c-7
0.240

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

WAR-XCH-b0339bbe-19
0.240

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

WAR-XCH-72a8c209-3
0.239

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Oc1ccccc1CN1CCN(c2nc3ccccc3[nH]2)CC1

SWA-SYN-40d44a84-1
0.239

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NC(=O)C1Cc2ccccc2CN1CC(=O)N1CCN(c2ncccn2)CC1

RED-RED-10c9212c-41
0.237

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OCCCNc1nc(N2CCN(CCO)CC2)nc2ccccc12

MAR-TRE-f5c2d31c-90
0.237

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O=C(NCc1coc2ccccc12)C1CCc2nnc(-c3ccc(O)cc3)n2C1

ERI-BAS-37e2bb46-1
0.236

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O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.235

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O=C(Nc1ccccc1)C1CCN(CB(O)O)CC1

JAG-SYN-9c2cd0bd-14
0.235

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O=C(Nc1cc(Cl)nc2ccccc12)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-13
0.232

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c1ccc(CN2CCCCCC2)cc1

JOH-IMS-7e73aedd-4
0.232

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.232

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
0.231

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COc1cc2c(cc1OC)CN(C(=O)Cn1cnc3ccccc3c1=O)[C@@H](C(=O)O)C2

MAR-TRE-e86a56b5-29
0.231

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O=C(CCl)N1CCCC(c2nc(-c3cccnc3)nc3ccccc23)C1

WAR-XCH-bdd24732-16
0.231

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

TAT-ENA-80bfd3e5-13
0.231

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NC(=O)C1CCCN1C(=O)CCCn1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-fd17a9b8-9
0.230

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Sc1nc2ccccc2c2nc(CCc3ccccc3)nn12

LON-WEI-ff7b210a-7
0.230

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CC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-5
0.230

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NC(=O)C1CCN(C(=O)C(Cl)C(C(=O)Nc2ccccc2)c2cccnc2)CC1

BEN-DND-031a96cc-6
0.228

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAK-UNK-7c9d1431-25
0.227

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAR-TRE-6a44bbf2-53
0.227

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C=CC(=O)N1CCNC(=O)[C@@H]1Cc1nc2ccccc2o1

DAV-IMP-59dd6621-2
0.227

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CC1CCN(Cc2c[nH]c3ccccc23)CC1

MAT-POS-162a9720-8
0.226

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O=C(C(F)Cl)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-2
0.226

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CCn1c(NNC(=O)COc2ccc(Cl)c(Cl)c2)nc2ccccc2c1=O

KRI-MAR-d2e3ef86-16
0.225

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CC(C)C1CN(C(=O)c2onc3ccccc23)CCCN1CC1CC1

MAT-POS-ea426761-96
0.225

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O=C(CCl)N1CCN(Cc2scc3ccccc23)CC1

PAU-UNI-b2b6b158-1
0.225

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COc1ccccc1OCCNC(=O)c1cc(N)nc2ccccc12

DAR-DIA-8e329c92-1
0.224

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O=C(CCl)N1CC2CC(c3nc(-c4cccnc4)nc4ccccc34)C1C2

MAK-UNK-5d2caa6f-9
0.224

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O=C(NCc1nc2ccccc2c(=O)[nH]1)C1CC(=O)N(Cc2ccncc2)C1

MAR-TRE-c8530538-4
0.224

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COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1

MAR-TRE-4f781e27-83
0.223

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c1ccc2ncc(CN3CC(Cc4ccoc4)C3)cc2c1

JAR-KUA-672ec752-9
0.223

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O=C(c1nc2ccccc2c(=O)[nH]1)N1CC(O)C(Cc2ccccn2)C1

MAR-TRE-c8530538-68
0.223

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O=C(CN1CCC=C(Cl)C1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-3
0.221

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O=C(NNc1nc2ccccc2[nH]1)c1cc(O)nc2ccccc12

WIL-UNI-d4749f31-37
0.221

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O=C(C(Nc1nc2ccccc2[nH]1)c1ccccc1O)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-1
0.220

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CCSc1cc(Cn2c(C3CCC(=O)N3)nnc2N2CCC(C(N)=O)CC2)ccn1

KUS-THE-322b9b63-12
0.220

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O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1

IND-SYN-6c8299e8-1
0.220

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NC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)cs1

MAR-TRE-fd17a9b8-16
0.220

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O=C(NCc1nc2ccccc2c(=O)[nH]1)C(c1cccnc1)N1CCCC1

MAR-TRE-c8530538-71
0.219

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O=S1(=O)CCC(N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)C1

AUS-ARG-7cfdce8f-15
0.219

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Cc1ccc(CN2CCC(C(=O)Nc3nnc(-c4ccccn4)o3)CC2)cc1

DRA-CSI-0a78d9ba-13
0.219

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Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccccc1

MED-COV-4280ac29-19
0.219

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.218

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C=CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-4
0.218

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.218

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NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-23
0.218

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O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)Nn1cnc2ccccc21

KRI-MAR-d2e3ef86-2
0.218

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

MAR-TRE-fd17a9b8-11
0.218

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OCCN1CCN(c2nc(NCc3ccco3)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-89
0.218

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C=CC(=O)N1CCCCC1c1nc2ccccc2s1

AHN-SAT-02ef6d10-1
0.217

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NS(=O)(=O)c1ccc2scc(CN3CCC(O)CC3)c2c1

TRY-UNI-1fd04853-4
0.217

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O=C(Nc1nncn1C1CC1)c1cccc2ccccc12

ANT-OPE-bf404da3-1
0.217

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C=CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-1
0.217

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O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1

MAR-TRE-799db12b-89
0.217

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O=C(CCl)N1CC2CC1CC2c1nc(-c2cccnc2)nc2ccccc12

MAK-UNK-5d2caa6f-11
0.217

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CCCNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC

MAR-TRE-fd17a9b8-22
0.216

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COc1cc(CNC(=O)Cc2ncc[nH]2)c2ccccc2n1

BAR-COM-4e090d3a-22
0.216

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NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-2
0.216

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CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1

HAO-BIO-c9aafde3-4
0.216

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NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-9
0.216

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CC1CCN(C(=O)Cn2nnc3ccccc32)CC1

ANT-DIA-62e4526e-1
0.216

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-5
0.216

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CC(C)Cn1cc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-105
0.215

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-1
0.214

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O=S(=O)(NCCc1ccccc1)c1sccc1CN1CCC(O)CC1

MAK-UNK-31051d4e-1
0.214

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

MAR-TRE-67513f76-53
0.214

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

MAR-TRE-fd17a9b8-44
0.214

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CCOc1ncccc1C(=O)NCCc1nc2ccccc2c(=O)[nH]1

MAR-TRE-c8530538-97
0.214

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C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1

AHN-SAT-02ef6d10-4
0.213

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O=C(NCCN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)C1CC1

EDJ-MED-40e596c8-3
0.213

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CCNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC

MAR-TRE-fd17a9b8-50
0.213

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc2ccccc12

DRV-DNY-ae159ed1-19
0.213

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 04 Jun 2020 21:41:54 +0000