Molecule Details

MAR-TRE-dab8f6ea-10 View Submission
Cc1nc(CC(=O)N2CCOC3(CCN(c4ncccn4)CC3)C2)cs1
Molecular Properties
SMILES:
Cc1nc(CC(=O)N2CCOC3(CCN(c4ncccn4)CC3)C2)cs1
MW: 373.16
Fraction sp3: 0.56
HBA: 7
HBD: 0
Rotatable Bonds: 3
TPSA: 71.45
cLogP: 1.68
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9051609569
MolPort: MolPort-045-956-776

Nc1ccnc(N2CCC3(CC2)CN(C(=O)Cc2cccs2)CCO3)n1

MAR-TRE-dab8f6ea-4
0.516

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O=C(CCc1ccc2c(c1)OCO2)N1CCOC2(CCN(c3ncccn3)C2)C1

MAR-TRE-dab8f6ea-22
0.373

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O=C(Cc1ccccc1O)N1CCOC2(CCN(Cc3cncnc3)CC2)C1

MAR-TRE-dab8f6ea-1
0.346

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CCc1nccc(CN2CCC3(CC2)CN(C(=O)NC(C)(C)C)CCO3)n1

MAR-TRE-dab8f6ea-6
0.330

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Cc1nccc(N2CCC3(CC2)CN(C(=O)C(C)N2CCCC2=O)CCO3)n1

MAR-TRE-dab8f6ea-35
0.318

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-9a3d118a-4
0.301

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O=C(CCl)N1CCN(c2ncccn2)CC1

MAR-TRE-6a44bbf2-87
0.301

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-bf9c9ac8-7
0.301

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O=C(CCc1cn[nH]c1)N1CCOC2(CCN(Cc3cncnc3)CC2)C1

MAR-TRE-dab8f6ea-2
0.291

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O=C(C1CNCC(C(=O)N2CCN(c3ncccn3)CC2)C1)N1CCOCC1

MAR-TRE-dab8f6ea-30
0.276

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

SAD-SAT-5b1897b2-2
0.275

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O=C(CN1CCN(c2ncccn2)CC1)N1CCOC(c2ccccc2)C1

MAR-TRE-dab8f6ea-15
0.274

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Cc1nc(CC(=O)NCc2ccc(Cl)c(Cl)c2-c2cnco2)cs1

JUL-TUD-06b2044f-139
0.266

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O=C(CN1CCN(c2ncccn2)CC1)N1CCOC(c2ccc(F)cc2)C1

MAR-TRE-dab8f6ea-49
0.264

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CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3ncccn3)CC1)OCO2

ROD-UFR-7c6582a7-1
0.260

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O=C(Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1)c1cncnc1

MAR-TRE-799db12b-17
0.259

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CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.258

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CCCC1COCCN1C(=O)CN1CCN(c2ncccn2)CC1

MAR-TRE-dab8f6ea-44
0.255

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

RED-RED-10c9212c-41
0.250

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O=C(C1CCCN(c2nnc(-n3cccc3)s2)C1)N1CCN(c2ncccn2)CC1

MAT-POS-b5746674-15
0.243

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CCc1cc(NCC2CN(C(C)=O)CCO2)nc(N2CCCCC2)n1

MAR-TRE-dab8f6ea-43
0.232

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CCC1COCCN1C(=O)c1coc(CN2CCN(c3ncccn3)CC2)n1

MAR-TRE-dab8f6ea-36
0.231

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Cc1nccc(N2CCCn3nc(CCC(=O)N4CCOCC4)cc3C2)n1

MAR-TRE-dab8f6ea-42
0.227

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Cc1nc(CN(C)C(=O)NCC#N)cs1

MAK-UNK-be3f299e-1
0.223

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CC(=O)c1cnc(N2CCC(C(=O)N3CCOCC3)CC2)nc1C

MAR-TRE-dab8f6ea-40
0.223

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O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)[C@H](C(=O)N2CCOCC2)C1

DAN-MCD-3ec20f87-1
0.220

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Cc1nc(NCCNC(=O)Nc2ccccc2C)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-57
0.219

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Cc1nc(C2CCCN(CC(=O)N3CCOCC3)C2)cc(N2CCCC2)n1

MAR-TRE-dab8f6ea-33
0.216

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Cc1nc2c(c(=O)[nH]1)CN(C(=O)Cc1ccccn1)C2

MAR-TRE-c8530538-98
0.215

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CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.211

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O=C(CSc1ncccn1)N1CCCC(C(=O)N2CCOCC2)C1

MAR-TRE-dab8f6ea-47
0.211

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O=C(Cc1cccs1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-1
0.211

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CNc1ccnc(N2CCC(N3CCCC(C(=O)N4CCOCC4)C3)CC2)n1

MAR-TRE-dab8f6ea-12
0.210

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CO[C@@]1(C(=O)Nc2cnn3cccc(CN)c23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-15
0.210

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CC(=O)N1CCOC(CNc2ncc(C#N)c(N)n2)C1

MAR-TRE-dab8f6ea-34
0.209

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Cc1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-20
0.209

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Cc1cc(S(=O)(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)no1

NIM-UNI-310206f0-19
0.208

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Cc1ncc(C2(N3CCN(C(=O)CCl)CC3)CCCCC2)s1

WAR-XCH-79d12f6e-9
0.208

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CC1(C)CCCN(C(=O)Cc2cncc3ccccc23)C1

MIC-UNK-a28eba03-3
0.208

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CC(=O)N1CCOC(CNc2nc(C)nc(O)c2Cl)C1

MAR-TRE-dab8f6ea-21
0.208

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O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1

DAN-MCD-cb24a79d-1
0.207

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O=C(N1CCOCC1)N1C[C@@H]2C[C@]2(C(=O)O)C1

RAF-POL-b61b4b25-1
0.207

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CCCNC(=O)C(C)NC(=O)N(C)Cc1csc(C)n1

ALE-UNK-fca05062-9
0.206

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

MAR-TRE-dab8f6ea-45
0.206

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CCOC(=O)Cc1csc(Nc2cnc(CCl)[nH]2)n1

MAR-TRE-87acfbcc-65
0.206

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O=C(O)C1CN(C(=O)Cc2c[nH]c3ncccc23)CCO1

MAR-TRE-3159af1a-90
0.205

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CC1CN(C(=O)Cc2c[nH]c3ncccc23)CC(C(=O)O)O1

MAR-TRE-3159af1a-40
0.205

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(Cl)c1

MAR-TRE-f5c2d31c-22
0.205

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CCc1ccccc1NC(=O)NCCNc1cc(N2CCOCC2)nc(C)n1

MAR-TRE-f5c2d31c-66
0.205

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C[C@]1(O)CCN(C(=O)CC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

KAD-UNI-8a629cb0-27
0.204

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Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-10
0.204

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CN1CCN(C(=O)CCC(=O)O)c2cccnc21

MAR-TRE-67513f76-39
0.204

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Cn1c(=O)c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c2cccnc21

MAR-TRE-9c797165-61
0.204

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Cc1ccncc1NCC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-6
0.204

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O=C(C1CCCN(c2nccc(-c3cccnc3)n2)C1)N1CCOCC1

MAR-TRE-dab8f6ea-25
0.203

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O=C(NCc1ccccn1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-8aee1169-1
0.203

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O=C(NCc1ccccn1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-52f1549c-1
0.203

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CC(C)CN1C(=O)[C@@H](CC(=O)N2CCOCC2)Sc2ncccc21

MAR-TRE-7f7bb9f0-80
0.202

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CC(=O)N1CCN(Cc2cccs2)C(C2C(O)CCCN2Cc2ccccc2)C1

MAK-UNK-b1d4dcd7-9
0.202

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O=C(NCc1cn2cccnc2n1)C1CNCC(C(=O)N2CCOCC2)C1

MAR-TRE-dab8f6ea-7
0.202

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CC1CN(C(=O)CN2CCC(Nc3ncccn3)C(O)C2)CC(C)O1

MAR-TRE-dab8f6ea-17
0.200

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COc1cccc(CC2CN(C(=O)Cc3c(C)nc(N)nc3C)CCO2)c1

MAR-TRE-dab8f6ea-9
0.200

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O=C(CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC2(CCO2)C1

KAD-UNI-8a629cb0-26
0.200

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

MAR-TRE-f5c2d31c-39
0.200

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CC(=O)N1CCOC(CNc2cc(-c3ccccc3)nc3ccnn23)C1

MAR-TRE-dab8f6ea-32
0.200

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O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC(NC2COC2)C1

EDG-MED-4c68219f-3
0.199

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O=C(CCCC(=O)N1CCC(c2noc3ccc(F)cc23)CC1)Nc1nccs1

MAR-TRE-fd17a9b8-48
0.198

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Cc1occc1C(=O)Nc1nc(CC(=O)Nc2cccnc2)cs1

MAR-TRE-2fd8122f-26
0.198

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CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCOC2=O)C1

JUL-TUD-06b2044f-116
0.198

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CC(C)C(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-23
0.198

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CN1CCOC(c2nccc(CO[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)n2)C1

ED_-GRI-5b13fbe2-74
0.197

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Cc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)O)C2

MAR-TRE-74c6519b-13
0.196

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O=C(CCl)N1CCN(Cc2nc(-c3cccs3)no2)CC1

NAU-LAT-64f4b287-3
0.196

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

BEN-VAN-c986b20b-10
0.196

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CC1CN(C(=O)Cn2cccn2)CCO1

AAR-POS-0daf6b7e-38
0.196

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Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)N3CCC4(CC3)OCCO4)c3cccnc32)cc1

MAR-TRE-3e4e6814-35
0.195

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Cc1nc(NCCNC(=O)Nc2cccc(Cl)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-11
0.195

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Cc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)nc1

NIM-UNI-310206f0-15
0.195

View
O=C(Nc1ccccn1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-0fb4364c-1
0.195

View
O=C(CC(=O)N1CCN(Cc2cccs2)CC1)Nc1ccc(Oc2ncccn2)cc1

MAK-UNK-b1d4dcd7-2
0.195

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CN(C)c1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-16
0.195

View
Cc1nnc2c(=O)n(CC(=O)N3CCOCC3)c3cccnc3n12

MAR-TRE-7f7bb9f0-29
0.195

View
CC(=O)N1CCOC(CNc2cc(N3CCCCC3)ncn2)C1

MAR-TRE-dab8f6ea-48
0.195

View
CN1CCOC(c2ncc(CO[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cn2)C1

ED_-GRI-5b13fbe2-66
0.195

View
CN1CCN(C(=O)Cc2cncc3ccccc23)CC1(C)C

MIC-UNK-a28eba03-1
0.194

View
CC(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1

MAR-TRE-7f7bb9f0-63
0.194

View
CC(=O)N1CCN(C(=O)c2ncccc2CCF)CC1

JON-UNI-bb9dc649-4
0.194

View
CC(=O)N1CCO[C@H](c2ccc(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-1
0.194

View
CCC(=O)N1CCC2(CC1)CN(C(=O)c1cncc3ccccc13)CC(=O)N2c1cccc(Cl)c1

MIC-UNK-02d7a284-2
0.194

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CCOC(=O)Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1

LON-WEI-5e7d1b3e-29
0.194

View
Cc1nnc(N2CC(F)=CC(C(=O)NC(CC(N)=O)C(=O)NCC#CBr)C23CC2(CCN(c4cnccn4)C2)CO3)s1

ABI-SAT-62b2a540-2
0.194

View
CCOC(=O)Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1

LON-WEI-4d77710c-29
0.194

View
Cn1nnnc1C1=CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-5bb456a5-3
0.193

View
Cn1nnnc1C1=CCN(C(=O)C[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-5bb456a5-4
0.193

View
Cn1nnnc1C1=CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-2da19ca7-6
0.193

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(C#N)cc12

ROB-UNI-b2e39629-12
0.193

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Cc1nc(O)nc(C)c1CCC(=O)N1CCOC(c2cccnc2)C1

MAR-TRE-dab8f6ea-28
0.193

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CNC(=O)CN1C[C@]2(OCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-14142a25-4
0.193

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CNC(=O)CN1CC2(OCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-14142a25-13
0.193

View
CC(=O)N1CCO[C@H](c2cc(CO[C@H](C)Nc3cccnc3Cl)c(F)cc2F)C1

BEN-VAN-77cef4f8-3
0.192

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 11 Jun 2020 10:12:17 +0000