Molecule Details

MAR-TRE-9c797165-5 View Submission
COc1ncc(NC(=O)C2(OC)CCNCC2)cc1C(N)=O
Molecular Properties
SMILES:
COc1ncc(NC(=O)C2(OC)CCNCC2)cc1C(N)=O
MW: 308.15
Fraction sp3: 0.5
HBA: 6
HBD: 3
Rotatable Bonds: 5
TPSA: 115.57
cLogP: -0.1
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7103459378
MolPort: MolPort-045-591-528

COCC1(C(=O)Nc2cnc(OC)c(C(N)=O)c2)CCNCC1

MAR-TRE-67513f76-45
0.676

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COc1ncc(NC(=O)[C@]2(C)CCCCN2)cc1C(N)=O

MAR-TRE-4b834d9a-62
0.592

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COc1ncc(NC(=O)C2CCNCC2)cc1C(N)=O

MAR-TRE-67513f76-17
0.571

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COc1ncc(NC(=O)C2(N)CCOCC2)cc1C(N)=O

MAR-TRE-9c797165-41
0.563

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COc1ncc(NC(=O)C2(CN)CCOCC2)cc1C(N)=O

MAR-TRE-67513f76-38
0.541

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COc1ncc(NC(=O)[C@H]2CCNC2)cc1C(N)=O

MAR-TRE-9c797165-75
0.521

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COc1ncc(NC(=O)CCC2CCNCC2)cc1C(N)=O

MAR-TRE-74c6519b-85
0.500

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COc1ncc(NC(=O)[C@@H]2CCCCN2)cc1C(N)=O

MAR-TRE-3e4e6814-52
0.487

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COc1ncc(NC(=O)[C@@H]2COCCN2)cc1C(N)=O

MAR-TRE-9c797165-20
0.481

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COc1ncc(NC(=O)[C@H]2CSCN2)cc1C(N)=O

MAR-TRE-67513f76-36
0.480

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CC[C@H](N)C(=O)Nc1cnc(OC)c(C(N)=O)c1

MAR-TRE-67513f76-98
0.479

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COc1ncc(NC(=O)[C@@H]2CCN[C@@H](C)C2)cc1C(N)=O

MAR-TRE-67513f76-57
0.474

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COc1ncc(NC(=O)[C@H]2NCCO[C@H]2C)cc1C(N)=O

MAR-TRE-7f7bb9f0-62
0.474

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COC[C@H](N)C(=O)Nc1cnc(OC)c(C(N)=O)c1

MAR-TRE-67513f76-63
0.466

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COc1ncc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1C(N)=O

MAR-TRE-67513f76-83
0.450

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COc1ncc(NC(=O)[C@@H](N)C2CCOCC2)cc1C(N)=O

MAR-TRE-67513f76-80
0.443

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COc1ncc(NC(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2)cc1C(N)=O

MAR-TRE-04c86cea-94
0.419

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COCC1(C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)CCNCC1

MAR-TRE-7f7bb9f0-75
0.367

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COCC1(C(=O)Nc2cc(Br)cnc2O)CCNCC1

MAR-TRE-9c797165-30
0.306

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Cn1c(=O)c2cc(NC(=O)C3(N)CC3)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-66
0.291

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COCC1(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)CCNCC1

MAR-TRE-67513f76-12
0.281

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Cc1cncc(NC(=O)C2(n3cccn3)CCNCC2)c1

MAR-TRE-67513f76-61
0.281

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Cc1cncc(NC(=O)C[C@]2(C(=O)Nc3cncc(C)c3)CCNC2)c1

MAR-TRE-9c797165-56
0.276

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O=C(Nc1ccc(NC(=O)C2CC2)nc1)C1CCNCC1

MAR-TRE-4b834d9a-56
0.275

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COc1cccc(C2(C(=O)Nc3ccc(N)nc3)CCCC2)c1

MAR-TRE-f6f5f473-91
0.272

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COc1cc(C2(C(=O)Nc3ccc(N)nc3)CCCC2)ccc1C

MAR-TRE-f6f5f473-69
0.269

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O=C(C[C@@]1(C(=O)Nc2cccnc2)CCNC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-46
0.256

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Cc1ccncc1NC(=O)C1(n2cccn2)CCNCC1

MAR-TRE-67513f76-79
0.256

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COc1ccc(C2(C(=O)Nc3cccnc3)CCOCC2)cc1

MAR-TRE-b77b7921-85
0.237

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COc1ccc(F)cc1NC(=O)NC(C(N)=O)c1ccc(F)cc1

WIL-UNI-1faa9b10-34
0.236

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COC1(C(=O)Nc2cnc(N)cc2C)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-5
0.235

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Cc1ccc(C2(C(=O)Nc3ccc(N)nc3)CCOCC2)cc1

MAR-TRE-f6f5f473-56
0.233

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Cn1c(=O)c2cc(NC(=O)CN)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-43
0.233

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COc1cccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3ncnn32)c1OC

KEI-TRE-d5e2018a-20
0.231

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Cc1ncccc1NC(=O)C[C@]1(C(=O)Nc2cccnc2C)CCNC1

MAR-TRE-7f7bb9f0-95
0.231

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C[C@@H]1OCCN[C@@H]1C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C

MAR-TRE-67513f76-41
0.230

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Cc1ccncc1NC(=O)CCc1ccc(F)cc1

BEN-DND-93268d01-5
0.230

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C[C@H]1C[C@H](C(=O)Nc2ccc(NC(=O)C3CC3)nc2)CCN1

MAR-TRE-d0525fbf-53
0.230

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Cn1c(=O)c2cc(NC(=O)[C@@H]3CCCN3)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-4
0.229

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COc1ncn2nnnc2c1NC(=O)C1CCOc2ccc(Cl)cc21

EDJ-MED-97c1bf5c-3
0.227

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O=C(CNC(=O)C1(n2cccn2)CCNCC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-8
0.227

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COC1(CC(=O)Nc2cnccc2C)CC1

MAT-POS-590ac91e-9
0.226

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CO[C@@]1(C(=O)Nc2cnc(C)c3c2CCNC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-4
0.225

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COc1ncc(Cl)cc1C(=O)N[C@H](C=O)C1CC1

CLI-TLC-7c865d89-1
0.225

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COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(N)nc3)CC2=O)cc1OC

MAR-TRE-4b834d9a-58
0.224

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COC1(C(=O)Nc2cncc3c2CCCN3)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-2
0.223

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Nc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)cn1

MAR-TRE-f6f5f473-97
0.222

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COc1ncn2nnnc2c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-97c1bf5c-2
0.222

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Cc1noc2ncc(NC(=O)[C@@H]3CCCN3)cc12

MAR-TRE-67513f76-95
0.222

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cn([C@@H]3CCOC4(CCNCC4)C3)nn2)c1

CHO-MSK-6e55470f-15
0.221

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O=C(CCNC(=O)C1(n2cccn2)CCNCC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-38
0.220

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Nc1ccc(NC(=O)C2(c3cccc(Cl)c3)CCOCC2)cn1

MAR-TRE-04c86cea-78
0.219

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NC1(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1

MAR-TRE-9c797165-69
0.218

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COc1ccc(CCC(=O)Nc2ccc(N)nc2)cc1OC

MAR-TRE-74c6519b-46
0.217

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COc1ncc(Cl)cc1C(=O)[C@@H]1O[C@H](C)C[C@H]1C=O

CLI-TLC-e8bfb023-1
0.217

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O=C(Nc1ccc(NC(=O)[C@H]2CCCNC2)cn1)C1CC1

MAR-TRE-04c86cea-48
0.216

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C[C@@H]1OCCN[C@@H]1C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-d0525fbf-63
0.215

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O=C(Nc1cccnc1)C1(c2ccc3c(c2)OCCO3)CCCC1

MAR-TRE-f6f5f473-25
0.214

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CO[C@@]1(C(=O)Nc2cncc3sc(C(N)=O)cc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-43
0.214

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COC1(C(=O)Nc2c(C)ccnc2N)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-3
0.214

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COc1ncc(C)cc1NC(=O)NC[C@@](C)(O)C(=O)O

MAR-TRE-67513f76-8
0.213

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COC(=O)C1(CN)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-8
0.213

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C[C@@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)C1CCNCC1

MAR-TRE-f6f5f473-37
0.213

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Cc1ccncc1NC(=O)Nc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-7
0.213

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CO[C@@]1(C(=O)Nc2cncc3cnc(N(C)C)cc23)CCOc2ccc(Cl)cc21

PET-UNK-ee8352fa-3
0.212

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC23CC(C2)C3)c1

MAT-POS-e501d84c-1
0.212

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Cc1cncc(NC(=O)N2CC3(CCNCC3)c3ccc(Br)cc32)c1

SHA-LIV-041af2c0-2
0.212

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CC(=O)Nc1cncc(N)c1

DAN-PUR-19f24f0c-1
0.211

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O=C(Nc1ccc(NC(=O)[C@@H]2CNCCO2)cn1)C1CC1

MAR-TRE-4b834d9a-48
0.211

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NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-abfda500-5
0.211

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COc1ccccc1NS(=O)(=O)c1csc(C(N)=O)c1

MAR-TRE-fd17a9b8-93
0.211

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NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

ANN-UNI-98d2bf15-3
0.211

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Cn1c(=O)c2cc(NC(=O)CCN)cnc2n(C)c1=O

MAR-TRE-67513f76-67
0.211

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CO[C@@]1(C(=O)Nc2cnc(C)c3c2COC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-1
0.211

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O=C(CNC(=O)[C@H]1CC12CCNCC2)Nc1cccnc1

MAR-TRE-74c6519b-17
0.211

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Cn1c(=O)c2cc(NC(=O)C[C@@H]3CCCN3)cnc2n(C)c1=O

MAR-TRE-67513f76-70
0.210

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Cc1ccncc1NC(=O)N1CC2(CCNCC2)c2ccc(Br)cc21

SHA-LIV-041af2c0-1
0.210

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COc1ncc2ccccc2c1NC(=O)C1CCOc2ccc(Cl)cc21

JOH-UNI-f51e3bbc-4
0.209

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CO[C@@]1(C(=O)Nc2cncc3c2CC[C@H]3N)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-14
0.209

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CO[C@@]1(C(=O)Nc2cncc3c2CCN3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-29
0.209

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COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1OC

MAR-TRE-3e4e6814-39
0.209

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COC(=O)C1(CCN)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-9
0.209

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COc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-23
0.208

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Cn1c(=O)c2cc(NC(=O)[C@H](N)C3CCOCC3)cnc2n(C)c1=O

MAR-TRE-9c797165-43
0.208

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COC1(C(=O)Nc2cnccc2C(F)(F)F)CCOc2ccc(Cl)cc21

EDJ-MED-ee742daa-1
0.208

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COC(=O)C1(N)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-2
0.207

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CO[C@@]1(C(=O)Nc2cncc3cnc(N(C)C)cc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-7
0.207

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COc1cc(Cl)cc(OC(=O)Nc2cnccc2C)c1

MAT-POS-6c3d76b3-1
0.207

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O=C(Nc1ccc(NC(=O)[C@@H]2COCCN2)cn1)C1CC1

MAR-TRE-4b834d9a-100
0.207

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O=C(NC(=O)C1COC2(CCNCC2)C1)c1cncnc1

MAR-TRE-c317dd82-93
0.207

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COc1cc(Cl)cc(OC(=O)Nc2cnccc2C)c1

MAT-POS-0d6fb2dd-1
0.207

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Cn1c(=O)c2cc(NC(=O)CNCC3CC3)cnc2n(C)c1=O

MAR-TRE-d0525fbf-10
0.206

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Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-2
0.206

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COc1cc(OC)cc(N2C[C@H](C(=O)Nc3ccc(N)nc3)CC2=O)c1

MAR-TRE-7f7bb9f0-21
0.206

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COC1(C(=O)Nc2cnccc2C(F)(F)F)CCOc2c(F)cc(F)cc21

EDJ-MED-ee742daa-3
0.206

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CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-96
0.205

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CN(C)CC(=O)Nc1ccc(OC2CCNCC2)nc1

MAR-TRE-67513f76-85
0.204

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COc1cccc(C2(CNC(=O)c3cncnc3)CC2)c1

MAR-TRE-92684b97-14
0.204

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

LON-WEI-120e5cf5-1
0.204

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

AAR-POS-5507155c-2
0.204

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 28 Jun 2020 16:12:13 +0000