Molecule Details

MAR-TRE-fffca54f-81 View Submission
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
Molecular Properties
SMILES:
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
MW: 318.09
Fraction sp3: 0.05
HBA: 4
HBD: 2
Rotatable Bonds: 2
TPSA: 66.76
cLogP: 3.56
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9540871938
MolPort: MolPort-044-724-292

Tert-butyl carbon atom

Filter92_trityl

Ester

Dye 11

O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21

MAR-TRE-fffca54f-93
0.483

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O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-11
0.235

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NS(=O)(=O)c1cc([C@]2(O)NC(=O)c3ccccc32)ccc1Cl

MAR-TRE-fffca54f-16
0.228

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O=C1NC(=O)C(c2ccccc2)(c2ccc(O)cc2)N1c1cncnc1

MAR-TRE-85681e92-36
0.227

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COC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-50
0.219

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O=C1Nc2ccccc2NC(=O)c2ccccc21

JEF-THE-add32b9a-1
0.218

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O=C1Nc2ccccc2C1(c1ccccc1)c1ccccc1O

NAU-LAT-ec9c7557-5
0.217

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O=C1/C(=C/c2ccc(O)cc2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2

LON-WEI-ff7b210a-1
0.217

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O=C1[C@@H](Cc2ccc(O)cc2)N=C2c3ccccc3NC(=S)N12

MAR-TRE-e86a56b5-53
0.217

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O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12

MAR-TRE-ebcc4ad6-17
0.208

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O=C(O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-5
0.208

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O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)cc1

HAO-BIO-c9aafde3-8
0.205

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Oc1ccccc1

RAM-UNK-6a5d9687-1
0.200

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O=C(Cc1ccc(O)cc1)n1ccn(C(=O)Cc2ccc(O)cc2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-8
0.200

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O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc21

ALP-POS-8b8a49e1-6
0.200

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O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc21

RUB-POS-1325a9ea-16
0.200

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O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12

DUA-UNK-53ce8530-1
0.197

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O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12

KTA-UNK-ec872bc6-6
0.197

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O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12

MAR-TRE-fffca54f-64
0.197

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O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12

KTA-UNK-ec872bc6-3
0.197

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O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1

MAR-TRE-fffca54f-28
0.197

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Oc1cccc(-c2ccccc2Cl)c1O

MAR-UCB-195bc32d-48
0.197

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O=C(O)c1ccc(O)cc1

GIA-UNK-a33ae3bd-1
0.196

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COC(=O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-84
0.195

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CCC1(c2ccc(O)cc2)C(=O)NC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-99
0.195

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O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12

MAR-TRE-fffca54f-56
0.194

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O=C(Nc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-66
0.189

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COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1

MAR-TRE-ebcc4ad6-36
0.184

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O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1

MAR-TRE-e86a56b5-65
0.183

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O=C1C2C=CC=CC2[Se]N1c1ccc(O)cc1

AMI-CSI-2339ae1c-2
0.183

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Oc1ccc(C2COc3cc(O)ccc3C2)cc1

KTA-UNK-ec872bc6-4
0.183

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COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1

MAR-TRE-e86a56b5-55
0.182

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

ERI-BAS-37e2bb46-1
0.182

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O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12

VIR-GIT-7b3d3065-1
0.178

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O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12

PAF-PIO-d312ccf6-3
0.178

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O=C(Cc1ccc(O)cc1)Nc1cccc2cc[nH]c12

NAU-LAT-64f4b287-6
0.177

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CC(C)(O)CC1C2=C(Oc3c1c1c(c4ccccc34)OC(C)(C)C=C1)C(=O)c1ccccc1C2=O

MAR-UNI-c84db004-15
0.177

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O=C1NC(c2ccc(-c3ccccc3Cl)o2)C(C(=O)c2ccccc2)C(O)(C(F)(F)F)N1

DAV-UNK-07f953a2-5
0.177

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O=C(NC(Cc1ccc(O)cc1)c1nc2ccccc2[nH]1)c1cncnc1

MAR-TRE-9d18ae8c-20
0.176

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O=C(N[C@H](Cc1ccc(O)cc1)C(=O)O)c1ccco1

MAR-TRE-e86a56b5-67
0.176

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O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21

ZHA-UNK-d0478d18-1
0.176

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O=C[C@@]1(c2ccccc2)COCC(c2cc(Cl)ccc2O)=N1

CLI-TLC-72af080c-1
0.174

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CCNC(=O)CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-10ba69b4-2
0.174

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O=C1CN(C(=O)Cc2cccc(Cl)c2)Cc2ccccc21

EDJ-MED-c292668a-1
0.173

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O=C(O)CCc1ccc(O)cc1

MAR-TRE-ebcc4ad6-35
0.172

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O=C1c2cccc(O)c2C(=O)c2c(O)cccc21

MAR-TRE-ebcc4ad6-46
0.172

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NC(=O)CC1(NC(=O)Cc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-8373f97b-2
0.172

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CC(C)NC(=O)CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-10ba69b4-3
0.172

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CC(=O)NC(C(=O)NC(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1

DAV-CRI-25b90884-4
0.170

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O=C(CC1(CC(=O)NC2CC2)C(=O)Nc2ccccc21)Nc1cccc(Cl)c1

MIC-UNK-10ba69b4-1
0.170

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C/C(O)=C(/C#N)C(=O)Nc1ccccc1

JOH-SUS-bab12148-1
0.169

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O=C(Nc1ccccc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-7
0.169

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Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O

MAR-TRE-fffca54f-18
0.169

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Cc1c(O)c(C)c2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2

MAR-TRE-fffca54f-19
0.169

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O=C(NCCC1(O)C(=O)Nc2ccccc21)c1cncnc1

MAR-TRE-66ac689e-35
0.169

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COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccco1

MAR-TRE-e86a56b5-73
0.167

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O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(c2ccccc2O)CC1

RED-RED-10c9212c-8
0.167

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O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc2C1

ROB-UNI-daaf9793-4
0.167

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O=C1CC(C(=O)CC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-28398581-7
0.167

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O=C(O)[C@H](Cc1ccc(O)cc1)/N=C/c1ccc2ccccc2c1

MAR-TRE-e86a56b5-25
0.167

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O=C(NCc1cccc(CNC(=O)c2ccco2)c1)c1ccco1

MAR-TRE-fd17a9b8-37
0.167

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O=C1c2ccc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O

TIM-UNK-489d6f60-1
0.167

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(O)cc1

DRV-DNY-ae159ed1-11
0.167

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O=C(Cc1cccc(Cl)c1)NC1=CC(=O)c2ccccc2C1

ROB-UNI-daaf9793-3
0.165

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O=C(O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-4d77710c-19
0.164

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O=C(CC(=O)N1CCOCC1)Nc1ccccc1

GIA-UNK-3f36037a-2
0.164

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

NIM-UNI-43fe0159-3
0.164

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O=C(O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-5e7d1b3e-19
0.164

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CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21

MAR-LAB-ff9967db-19
0.163

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CC1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2ccc(O)cc2O[C@H](C(C)(C)O)C4)O1

BRU-UNI-248b30bc-27
0.163

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CN1C(=O)/C(=N\NC(=O)c2ccc3c(c2)OCO3)c2ccccc21

ROD-LAS-d5538ff9-6
0.163

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C[S+]([O-])CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-8373f97b-3
0.163

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1

MAR-TRE-e86a56b5-69
0.162

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O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O

MAR-UCB-195bc32d-43
0.162

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O=C1Nc2c(Br)cccc2C1=O

LOR-NEU-c8f11034-1
0.161

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21

ALP-POS-8b8a49e1-2
0.161

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-64bf4c5d-1
0.161

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O=C(Cc1ccccc1-c1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-6
0.161

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NCCNC(=O)N1CC(=O)Nc2ccccc2C1

RAF-POL-9fce0577-2
0.160

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O=C(Cc1cccc(Cl)c1)NC1=NC(=O)c2ccccc21

RUB-POS-1325a9ea-22
0.160

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O=C1c2ccccc2C2=NN=C(c3ccccc3)Cc3cccc1c32

CHE-UNK-3dacc16b-2
0.160

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O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12

MAR-TRE-ebcc4ad6-48
0.160

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O=C1CC(c2nnc(C3CCOc4ccc(Cl)cc43)o2)c2ccccc21

NAU-LAT-28398581-6
0.160

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O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12

VIC-UNK-b812fd5a-1
0.160

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O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)C2(N1)C(=O)C(c1c[nH]c3ccccc13)=C(c1c[nH]c3ccccc13)C2=O

JUR-SOU-0920801e-6
0.160

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O=C(CSc1nccc(O)n1)Nc1ccccc1Cl

MAR-TRE-f5c2d31c-67
0.159

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O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)CSC1=S

MAR-TRE-e86a56b5-37
0.158

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O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1

CUN-WAB-25b584ee-2
0.158

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O=C1N(Cc2cn(Cc3ccccc3)nn2)c2ccccc2C12Oc1ccccc1O2

NAU-LAT-ec9c7557-7
0.158

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O=c1c(-c2cccnc2)coc2ccccc12

KTA-UNK-ec872bc6-5
0.158

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O=S(=O)(c1cc2c(cc1OCc1ccccc1)OCO2)N1CCOCC1

ROD-UFR-93b30032-1
0.157

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O=C1Nc2ccc(Cl)cc2C1(O)Cc1n[nH]c(=O)c2ccccc12

UNK-UNK-2ede4078-33
0.157

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CNS(=O)(=O)c1cc2c(cc1OCc1ccccc1)OCO2

ROD-UFR-d767f115-1
0.157

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O=C(Nc1ccccc1Cc1ccc(O)cc1)c1cncnc1

MAR-TRE-9d18ae8c-14
0.157

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O=C(Nc1ccccc1)c1ccc2[nH]ccc2c1

NAU-LAT-64f4b287-8
0.156

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)C(=O)N1

MIC-UNK-fc94cdb5-1
0.156

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O=c1cc(CC2CCCCC2)oc2ccc(O)cc12

LYN-UNI-c2dd631d-2
0.156

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NC(=O)NC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-8373f97b-1
0.156

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N#CCCCN1C(=O)C(O)(CC(=O)c2ccco2)c2ccccc21

MAR-TRE-a3327163-45
0.156

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O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-b0339bbe-20
0.155

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 27 Jun 2020 14:49:17 +0000