Molecule Details

MAR-TRE-6c5ef77a-42 View Submission
CCCN1CC(C(=O)NCC#N)CC1=O
Molecular Properties
SMILES:
CCCN1CC(C(=O)NCC#N)CC1=O
MW: 209.12
Fraction sp3: 0.7
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 73.2
cLogP: -0.12
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-5034745780
MolPort: MolPort-008-389-440

cyanohydrin

N-C-Hal or cyano methyl

cyanamide

N#CCNC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1

MAR-TRE-0fda4e82-16
0.594

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CCCC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-a3327163-19
0.381

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CC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-6c5ef77a-34
0.379

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COCCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-7f7bb9f0-67
0.368

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

MAR-TRE-7f7bb9f0-86
0.333

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COc1ccc(CCN2CC(C(=O)Nc3cccnc3)CC2=O)cc1OC

MAR-TRE-2fd8122f-74
0.326

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

MAR-TRE-4b834d9a-58
0.322

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O=C(NCCN1CC(C(=O)O)CC1=O)c1cncnc1

MAR-TRE-e82e6c98-22
0.315

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COc1ccc(CN2CC(C(=O)Nc3cccnc3)CC2=O)cc1

MAR-TRE-2fd8122f-64
0.279

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CN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-9c797165-77
0.274

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

MAR-TRE-c8530538-4
0.250

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

MAR-TRE-7f7bb9f0-21
0.250

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COc1cc(OC)cc(N2CC(C(=O)Nc3cccnc3)CC2=O)c1

MAR-TRE-2fd8122f-42
0.247

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CN(C)S(=O)(=O)c1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1

KEI-TRE-d5e2018a-97
0.236

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NC(=O)CN1C[C@H](O)CC1=O

MAR-TRE-fffca54f-94
0.233

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N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Cl)c23)C1

EDJ-MED-ede277f6-5
0.231

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COCCN(C)CCN1CC(NC(=O)c2cncnc2)CC1=O

MAR-TRE-e82e6c98-96
0.227

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NCCCN1CC(C(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1=O

EDG-MED-90036822-7
0.227

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CC(=O)Nc1ccc(N2C[C@@H](C(=O)Nc3cccnc3)CC2=O)cc1

MAR-TRE-7f7bb9f0-18
0.224

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CC(=O)Nc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1

KEI-TRE-d5e2018a-15
0.224

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CCCCN1C(=O)CC(C(=O)Nc2cccnc2)C1c1ccc(OC)cc1

MAR-TRE-2fd8122f-75
0.221

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CCC(=O)N1COC(C#N)C1

SAD-SAT-6b5a89f0-7
0.219

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CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccc(N)nc2)[C@@H]1c1ccccc1OC

MAR-TRE-f6f5f473-14
0.218

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COc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)c(OC)c1

KEI-TRE-d5e2018a-49
0.217

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COc1ccc(C(=O)NCC#N)cc1

MAR-TRE-0fda4e82-74
0.215

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N#CCNC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-4
0.214

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N#CCNC(=O)COc1ccc(Cl)cc1

MAR-TRE-6c5ef77a-57
0.214

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CC1CC(=O)C(C)(CCC#N)CN1C

MAR-TRE-0fda4e82-51
0.214

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N#CCNC1CC(=O)N(c2ccc(Br)cc2)C1=O

MAR-TRE-0fda4e82-83
0.211

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CC(C)CN1CC(C(=O)N2CCc3nc(N)sc3C2)CC1=O

MAT-POS-ea426761-38
0.209

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CCCC(Cl)C(=O)N1CCC(C(=O)N(C)C(C)C2=CCCC(C#N)=C2)CC1

ASH-SAT-43770c7d-6
0.208

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CCCNC(=O)N1CCCCC1c1nnc(C2CC2)[nH]1

MAT-POS-ea426761-48
0.207

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O=C(NC1CC(=O)N(CCN2CCOCC2)C1)c1cncnc1

MAR-TRE-c317dd82-69
0.207

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N#CCNC(=O)CN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-54fbebd8-4
0.206

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O=C(CN1CC(O)CC1=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-25
0.205

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N#CCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-a3327163-3
0.205

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N#CCCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O

MAR-TRE-6c5ef77a-6
0.204

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COc1ccc(CCC(=O)NCC#N)cc1

MAR-TRE-1c920f6f-59
0.203

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

MAK-UNK-be3f299e-1
0.203

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Nc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cn1

MAR-TRE-7f7bb9f0-13
0.202

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O=C(Nc1cccnc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1

MAR-TRE-2fd8122f-92
0.202

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O=C(Nc1cccnc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1

KEI-TRE-d5e2018a-30
0.202

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O=C(Nc1cccnc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1

MAR-TRE-7f7bb9f0-27
0.202

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COCCN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(C)c1

MAR-TRE-e82e6c98-49
0.200

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccccc1

MAR-TRE-8190bb11-46
0.200

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C[C@@]1(c2cccc(CNC(=O)[C@H]3CC(=O)N(c4cccc5ccccc45)C3)c2)NC(=O)NC1=O

VLA-UNK-c3e99b7a-4
0.198

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Cn1ccnc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-61
0.198

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CCCn1c(=O)n(CCC(=O)Nc2ccc(N)nc2)c2ccccc21

MAR-TRE-d0525fbf-82
0.195

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CCCC1CCc2c(sc(NC(=O)CCC(=O)O)c2C#N)C1

MAR-TRE-14ce9fd6-82
0.195

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

MAR-TRE-04c86cea-91
0.195

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(C#N)cc1

NIC-BIO-a68395b7-2
0.195

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N#CCNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-0fda4e82-3
0.195

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COCCN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(C)c1C

MAR-TRE-e82e6c98-84
0.194

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O=C(Nc1cccnc1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1

KEI-TRE-d5e2018a-94
0.194

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Cn1cc(C2C(CNC(=O)c3cncnc3)CC(=O)N2C(C)(C)C)cn1

MAR-TRE-be9ff7d2-77
0.193

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N#CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-10dfa458-22
0.192

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.192

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CN(CCC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Cl)c23)C1

EDJ-MED-ede277f6-3
0.191

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CCOC(=O)c1sc(C)c(C#N)c1N

MAR-TRE-0fda4e82-66
0.191

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COc1ccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C)cc1

MAR-TRE-2fd8122f-50
0.191

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CCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-3e4e6814-58
0.190

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N#Cc1ccc(C(N)=O)c(CNC(=O)C2CCOCC2)c1

PHI-UNK-c3ab17cb-1
0.190

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

LON-WEI-120e5cf5-17
0.190

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

AAR-POS-5507155c-2
0.190

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

LON-WEI-120e5cf5-1
0.190

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

AAR-POS-f650c5f2-4
0.190

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CCN1C(=O)CC(NC(=O)c2cncnc2)C1c1cccnc1

MAR-TRE-a9136c7b-86
0.189

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N#CCCNCCN1CCCC1=O

MAR-TRE-6c5ef77a-63
0.188

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CCC1CCc2c(sc(NC(=O)CCC(=O)O)c2C#N)C1

MAR-TRE-14ce9fd6-45
0.188

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N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.188

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COC(=O)c1ccc2oc(=O)n(CC#N)c2c1

MAR-TRE-a3327163-14
0.188

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CCn1ccnc1C1NC(=O)CCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-75
0.187

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.186

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CCCN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-8416115c-4
0.186

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CN1CCn2ncc(CNC(=O)c3cncnc3)c2C1=O

MAR-TRE-e82e6c98-5
0.186

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC1CCN(C)CC1

NIC-BIO-a68395b7-1
0.186

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CCOC(=O)C(=O)Nc1sc2c(c1C#N)CCC(C)C2

MAR-TRE-14ce9fd6-69
0.186

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CCNc1sc(C(C)=O)c(N)c1C#N

MAR-TRE-6c5ef77a-79
0.186

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CCC(O)C(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1coc(C#N)c1

UNK-CYC-68f84b31-87
0.186

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COCCn1cc(C2C(CNC(=O)c3cncnc3)CC(=O)N2C(C)(C)C)cn1

MAR-TRE-c317dd82-20
0.186

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CN1C(=O)CC(CNC(=O)NC(=O)c2cncnc2)C1C1CCCNC1

MAR-TRE-a9136c7b-72
0.186

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CCCCNC(=O)C1CCN(c2ccc(NC(=O)[C@@H]3CCCO3)cn2)CC1

MAR-TRE-d0525fbf-87
0.186

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CNC(=O)CN1CC(C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2C1=O

EDJ-MED-0186a59b-8
0.185

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CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2C1=O

MIK-ENA-5d9157e9-3
0.185

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CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2C1=O

MIK-ENA-5d9157e9-4
0.185

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C[C@@H]1CC(=O)N([C@H](Cc2ccc(O)cc2)C(=O)O)C1=O

MAR-TRE-e86a56b5-21
0.184

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CN1C(=O)C[C@@H](C(=O)Nc2cccnc2)[C@@H]1c1ccccc1

MAR-TRE-74c6519b-51
0.184

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N#CCNC(=O)c1cc(N2CCOCC2)ccc1S(N)(=O)=O

WIL-NOV-649f4ed0-2
0.184

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N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-15
0.183

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CNC(=O)[C@H](C(C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cccc(Cl)c23)C1

BEN-DND-fa51d92c-8
0.183

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CNC(=O)[C@@H](CO)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cccc(Cl)c23)C1

BEN-DND-fa51d92c-15
0.183

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CC(C)[C@H](NCC#N)C(=O)N1CCOCC1

MAK-UNK-be3f299e-5
0.183

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COc1cc(NC(=O)C2CCN(C(=O)CCl)CC2)cc(OC)c1OC

LON-WEI-120e5cf5-3
0.183

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N#CCNC(=O)CNCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-10
0.183

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CN1C[C@H](NC(=O)NC2(c3ccccc3)CCOCC2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O

BRU-UNI-248b30bc-46
0.183

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CNC(=O)[C@@H](CCSC)N1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2ccccc2C1=O

BEN-DND-f6031113-3
0.183

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N#CC1CN(C(=O)CCl)CO1

SAD-SAT-6b5a89f0-4
0.182

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CCCCOC(=O)N1CCCC(c2nn(C)c(=O)n2CC)C1

MAT-POS-ea426761-32
0.182

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N#CC1C=CN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-3
0.182

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O=C(NCCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-9
0.182

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:27:32 +0000