Molecule Details

MAR-TRE-3724962b-23 View Submission
C/C(=C1\CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N
Molecular Properties
SMILES:
C/C(=C1\CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N
MW: 308.09
Fraction sp3: 0.38
HBA: 7
HBD: 1
Rotatable Bonds: 4
TPSA: 98.41
cLogP: 1.83
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-8772125694

thiocarbonate

aldehyde

thioester

Enamines

Filter38_aldehyde

Filter69_thio_carbonate

aniline

aldehyde

formate_formide

Nc1cncnc1

AAR-POS-d2a4d1df-18

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Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1

MAR-UCB-195bc32d-24
0.275

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Cc1nc2ncc3c(=O)n(CC(=O)O)ccc3n2n1

MAR-TRE-f5c2d31c-78
0.192

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

MAR-TRE-dab8f6ea-20
0.189

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

MAK-UNK-be3f299e-1
0.187

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Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccsc1

MAK-UNK-e4a48a85-22
0.185

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Nc1ccc(CC(=O)N(Cc2ccsc2)c2ccc(NC(=O)c3ccccc3)cc2)cn1

RUT-UNI-630c5802-3
0.178

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

MAR-TRE-dab8f6ea-34
0.178

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

MAR-TRE-dab8f6ea-16
0.175

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CC1(C)C(=O)NC(=O)N1CC(=O)Nc1ccc(N)nc1

MAR-TRE-7f7bb9f0-20
0.175

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Cn1ccc(CN(C(=O)Cc2ccc(N)nc2)c2ccc(NC(=O)c3ccccc3)cc2)c1

RUT-UNI-630c5802-8
0.175

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Cc1ccncc1-n1c2c(ccc1=O)N(CCC(=N)N)CCC2

KIM-UNI-60f168f5-9
0.174

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Cc1nc(C2(NC(=O)CCl)CCCCC2)no1

MAR-TRE-6a44bbf2-25
0.174

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Cc1noc(CCC(=O)Nc2ccc(N)nc2)n1

MAR-TRE-67513f76-44
0.173

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O=C(CN1CCN(c2ccc3c(c2)OCO3)C1=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-28
0.172

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COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C

MAR-TRE-3724962b-24
0.172

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C=CC(=O)N1CCO[C@@H](c2cc(F)c(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-11
0.172

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C=CC(=O)N1CCO[C@@H](c2ccc(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-10
0.172

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CC(=O)N1CCO[C@@H](c2ccc(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-7
0.171

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CC(=O)N1CCO[C@@H](c2cc(F)c(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-8
0.171

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1cccs1

MAR-TRE-87acfbcc-28
0.170

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

MAR-TRE-dab8f6ea-35
0.169

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CCOC(=O)C(C(=O)OCC)N(C=O)c1c[nH]nc1CCl

MAR-TRE-423310b6-75
0.168

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

MAR-TRE-f6f5f473-56
0.168

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C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(C)cccc1CO)c1ccc(N)nc1

DAR-DIA-2b784ede-43
0.167

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Cc1ccncc1-n1c2c(ccc1=O)N(CC(=N)N)CCC2

KIM-UNI-60f168f5-7
0.167

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Cc1ccncc1-n1c2c(ccc1=O)N(CC(N)=O)CCC2

KIM-UNI-60f168f5-8
0.167

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C=CC(=O)Nc1cc(N(C)C)c(NCCC)cc1Nc1nccc(C(N)=O)n1

STE-LAU-83562274-1
0.167

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Cc1nc(CC(=O)N2CCOC3(CCN(c4ncccn4)CC3)C2)cs1

MAR-TRE-dab8f6ea-10
0.167

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O=C(NC[C@H](O)c1ccc2c(c1)CCO2)C(=O)Nc1cccnc1

MAR-TRE-3e4e6814-56
0.167

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Nc1ncncc1CNC(=O)C(=O)Nc1ccc(F)c(F)c1

WIL-UNI-1faa9b10-3
0.165

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Cc1nc(N)sc1CN1CCN(Cc2cccc(Cl)c2)C1=O

ALP-POS-91609ae9-2
0.165

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Nc1ccc(CC(=O)N(Cc2csc(F)c2)c2ccc(NC(=O)c3ccccc3)cc2)cn1

RUT-UNI-630c5802-12
0.164

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C=CC(=O)Nc1cc(N(CC)CC)c(NCCC)cc1Nc1nccc(C(N)=O)n1

STE-LAU-a2c26472-2
0.164

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C=CC(=O)Nc1cc(N(C)C)c(NCCN(C)C)cc1Nc1nccc(C(N)=O)n1

STE-LAU-a2c26472-1
0.164

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CC(=O)N(c1cccc(CN2CCOCC2)c1)c1cnccc1C

SAD-SAT-7d5528d9-3
0.164

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

MAR-TRE-dab8f6ea-48
0.164

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Cc1ccncc1-n1c2c(ccc1=O)N(CCC(N)=O)CCC2

KIM-UNI-60f168f5-10
0.164

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CCCCC1CC(C(=O)O)[C@H](n2cnc3c(N)ncnc32)O1

LUK-UNK-02ef1050-1
0.164

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Nc1ccc(NC(=O)Cc2csc(N3CCCC3=O)n2)cn1

MAR-TRE-67513f76-35
0.164

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CC(=O)N(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-5
0.163

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CC(=S)N(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-8
0.163

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Cc1ccncc1N1C(=O)CCN(CC(=N)N)C1=O

KIM-UNI-60f168f5-3
0.163

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Cc1ccncc1N1C(=O)CCN(CC(N)=O)C1=O

KIM-UNI-60f168f5-4
0.163

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CCOC(=O)C(c1csc(N)n1)N(O)c1cncnc1

MAR-TRE-85681e92-84
0.163

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Cc1nc2ncc(C(=O)NC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)c(=O)n2[nH]1

ALP-UNI-0676e700-1
0.163

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Cc1cc(CN(C(=O)CC2CC2)C(=O)C2CCOc3ccc(Cl)cc32)no1

DAR-DIA-6a508060-16
0.162

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

MAR-TRE-9c797165-43
0.162

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COCc1cc(C)nc(SCC(=O)Nc2ncc(C)s2)c1C#N

MAR-TRE-6c5ef77a-29
0.162

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Cc1nc2c(NC(=O)Cc3c(C)noc3C)cccn2n1

MAR-TRE-67513f76-25
0.162

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Cc1cnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-20
0.162

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Cc1noc(C)c1COc1ccc(/C=C2\SC(=S)NC2=O)cc1

DAV-UNK-07f953a2-4
0.162

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Cc1nc(C2(NC(=O)c3cncnc3)CCCCC2)no1

MAR-TRE-92684b97-95
0.162

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Cc1noc(C)c1CCC(=O)Nc1ccc(N)nc1

MAR-TRE-4b834d9a-89
0.162

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CCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-7f7bb9f0-86
0.162

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Cc1noc(CC(NC(=O)NC(c2cncc(Br)c2)C2CC2)c2ccccc2)n1

BAR-COM-4e090d3a-46
0.161

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

MAR-TRE-dab8f6ea-9
0.161

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Cc1c(C[C@H](N)C(=O)O)ccc(O)c1O

MAR-TRE-e86a56b5-24
0.161

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Cc1noc2ncc(NC(=O)[C@H](N)C3CCOCC3)cc12

MAR-TRE-67513f76-89
0.160

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

ALE-UNK-fca05062-9
0.160

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Nc1ncn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n1

MAR-TRE-fffca54f-58
0.160

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Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-5
0.160

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Cc1ccc(N2CCOC2=O)cc1NC(=O)Cc1cnccc1Cl

BAR-COM-0f94fc3d-26
0.159

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Nc1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-18
0.159

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CCC/C=C/NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-8
0.159

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CCOC(=O)CN(C(C)=O)c1cncnc1

MAR-TRE-85681e92-55
0.159

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O=C(Cc1cncc2ccccc12)N(Cc1ccsc1)c1ccc(N2CCNCC2)cc1

MAK-UNK-b7886382-2
0.159

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CC(Nc1ccc2c(c1)OCCn1cc(N3C(=O)OCC3C(F)F)nc1-2)C(N)=O

MAR-UCB-195bc32d-50
0.159

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Nc1ccc(CN(Nc2cccc(N)c2)c2cccc(/C(F)=C/C=C3\N=CNCO3)c2)cc1

JAS-UNI-326cae60-3
0.159

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

MAR-UCB-195bc32d-41
0.159

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Cc1ccc2ncc(NC(=O)NCC#N)c(O)c2c1

MAR-TRE-04c86cea-91
0.158

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Cc1ccncc1CC(=O)N(Cc1ccsc1)c1ccc(NC(=O)c2ccccc2)cc1

RUT-UNI-630c5802-4
0.158

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C=CC(=O)Nc1cc(N(CC)CC)c(NCCN(C)C)cc1Nc1nccc(C(N)=O)n1

STE-LAU-a2c26472-3
0.158

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COc1ccc(Cc2cnc(N)nc2N)cc1OC

MAR-TRE-3724962b-28
0.158

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Cc1cc(CN(C)C(=O)NC2CC2N)no1

RAF-SAT-b3ff87a1-1
0.158

View
CCOC(=O)CN(C(C)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-82
0.158

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CN(CC(=O)O)CC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-89
0.158

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COC(=O)CN1C(=O)CN(c2nc(C)cc(C)n2)C1=O

MAR-TRE-f5c2d31c-62
0.158

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CCO/C=C/NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-6
0.158

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CS(=O)(=O)NC[C@@H](C(=O)N1CCOc2ccncc21)c1cccs1

DAN-RED-da448e80-20
0.158

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N[C@H](CF)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-5
0.157

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

MED-COV-4280ac29-19
0.157

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CSc1nc(SCC(N)=O)c2sc3c(c2n1)COC(C)(C)C3

MAR-TRE-f5c2d31c-41
0.157

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Cc1cc(Cl)c(CNC(=O)CCCc2ccc(F)nc2)cc1Cl

JUL-TUD-06b2044f-137
0.157

View
C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(N)nc1)CS2

MAR-TRE-67513f76-31
0.157

View
CCOC(=O)CSc1ncc2c(c1C#N)CCC2

MAR-TRE-0fda4e82-6
0.157

View
Cn1cncc1CC(N)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-47
0.157

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CNc1ccc(N)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-6
0.157

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Cc1nc2ncnn2c2ccn(CC(=O)O)c(=O)c12

MAR-TRE-f5c2d31c-87
0.157

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)CC1CNC1

EDG-MED-90036822-81
0.157

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cc1

PET-UNK-1901c25b-1
0.157

View
NC(=O)c1ccn(-c2ccc(CNCC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cn2)n1

MAT-POS-24589f88-8
0.156

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NC(=O)c1ccn(-c2ccc(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cn2)n1

KAD-UNI-cb0f2bbc-6
0.156

View
CCOC(=O)Cc1csc(N(C=O)c2c[nH]nc2CCl)n1

MAR-TRE-423310b6-78
0.156

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O=C(CC1CCOCC1)N(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

ADA-UCB-dc2b944c-18
0.156

View
Cc1cc(C(F)(F)F)nc2c1c(N)nn2C(=O)C1CCOc2ccc(Cl)cc21

ALP-POS-6495d03e-6
0.156

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CC(=O)N(CC(N)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-92
0.156

View
C/C=C(\C=C\CN(Cc1cc(C)on1)C(=O)NC1CC1)CN1CCCc2ccc(S(N)(=O)=O)cc21

DAR-DIA-37454fd7-3
0.156

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CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.156

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CC(=O)NCCNCc1cc(C#N)cnc1NC1CC1

JAN-GHE-fd8d85a5-11
0.155

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CC(C)c1noc(CCC(=O)Nc2ccc(N)nc2)n1

MAR-TRE-7f7bb9f0-99
0.155

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Fri, 29 May 2020 16:21:52 +0000