Molecule Details

MAR-TRE-3e4e6814-88 View Submission
Cc1cn2cc(NC(=O)CC[C@H]3CCNC3)ccc2n1
Molecular Properties
SMILES:
Cc1cn2cc(NC(=O)CC[C@H]3CCNC3)ccc2n1
MW: 272.16
Fraction sp3: 0.47
HBA: 4
HBD: 2
Rotatable Bonds: 4
TPSA: 58.43
cLogP: 1.97
Covalent Warhead: ✗
Covalent Fragment: ✗

CS(=O)(=O)c1ccc(NC(=O)CC[C@H]2CCNC2)cn1

MAR-TRE-74c6519b-69
0.514

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Cc1noc2ncc(NC(=O)CC[C@H]3CCNC3)cc12

MAR-TRE-74c6519b-49
0.463

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Cc1cn2cc(NC(=O)N3CCC[C@@H](C(=O)O)C3)ccc2n1

MAR-TRE-4b834d9a-86
0.451

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O=C(CC[C@H]1CCNC1)NCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-67
0.407

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O=C(CC[C@H]1CCNC1)Nc1cccnc1-n1cccn1

MAR-TRE-3e4e6814-81
0.400

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O=C(CC[C@H]1CCNC1)NCCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-59
0.393

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O=C(CC[C@H]1CCNC1)Nc1cccnc1-n1cncn1

MAR-TRE-74c6519b-95
0.382

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O=C1CN(c2ccc(NC(=O)CCC3CCNCC3)cn2)CCN1

MAR-TRE-74c6519b-90
0.348

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O=C(CCC1CCNCC1)Nc1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-f6f5f473-36
0.326

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

MAR-TRE-74c6519b-85
0.322

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O=C(CCC1CCNCC1)NCC(=O)Nc1cccnc1

MAR-TRE-b77b7921-74
0.322

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O=C(CCC1CCNCC1)Nc1ccc(C(=O)Nc2cccnc2)c(Cl)c1

MAR-TRE-04c86cea-53
0.306

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O=C(CCC1CCNC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-45
0.282

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Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.276

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C[C@H]1CC[C@@H](CCC(=O)Nc2ccc(N)nc2)O1

MAR-TRE-67513f76-14
0.276

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

MAR-TRE-f6f5f473-37
0.261

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CC(C)c1nnc2ccc(NC(=O)[C@@H](C)C(=O)O)cn12

MAR-TRE-9c797165-98
0.256

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C[C@@H](CC(=O)NCC(=O)Nc1cccnc1)[C@H]1CCCNC1

MAR-TRE-b77b7921-77
0.255

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O=C(CCC1CCNCC1)NCc1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-f6f5f473-58
0.255

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Cc1nc2ccc(NC(=O)N3CCC[C@@H](C(=O)O)C3)cn2n1

MAR-TRE-4b834d9a-88
0.250

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CC(C)c1nnc2ccc(NC(=O)NCCC(=O)O)cn12

MAR-TRE-67513f76-88
0.250

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Cn1cc([C@H]2CNC[C@H]2C(=O)NCCC(=O)Nc2cccnc2)cn1

MAR-TRE-7f7bb9f0-15
0.250

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

MAR-TRE-67513f76-90
0.247

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Cc1ccc(Nc2ccccc2C(=O)N2CCC(C3CCNC3)CC2)cc1

LON-WEI-b2874fec-2
0.245

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Cn1ccnc1[C@H]1CNCCN1CCC(=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-30
0.243

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CC(C)(O)C1CC(F)C(Nc2cc(O)cc(O)c2)OC1CC1CCNC1

VIT-UNK-525497ca-3
0.242

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Cn1cc([C@H]2CNC[C@H]2C(=O)NCC(=O)Nc2cccnc2)cn1

MAR-TRE-7f7bb9f0-12
0.242

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

JOH-IMS-0780e8d1-6
0.242

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

JOH-IMS-0780e8d1-1
0.242

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O=C(CC1(C#CC2CCNC2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-1
0.240

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

MAR-TRE-67513f76-85
0.239

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Oc1cc(O)cc(NC2OC(CC3CCNC3)C(C(O)CCl)CC2F)c1

VIT-UNK-525497ca-2
0.238

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COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(F)cc1)[C@H](C(=O)O)C2

MAR-TRE-e86a56b5-38
0.237

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Cc1cc(C(=O)N2CCC(C3CCNC3)CC2)cc(C)c1OC(F)F

LON-WEI-b2874fec-11
0.237

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Cc1cc(O)nc(SCC(=O)Nc2ccc(I)cc2)n1

MAR-TRE-f5c2d31c-44
0.236

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

MAR-TRE-67513f76-44
0.236

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O=C(CNC(=O)c1ccn([C@H]2CCCNC2)n1)Nc1cccnc1

MAR-TRE-9c797165-47
0.236

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CC(C)[C@@H](N)C(=O)NCC(=O)Nc1ccc(N2CCNC(=O)C2)nc1

MAR-TRE-7f7bb9f0-37
0.235

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N[C@@H](C(=O)NCCC(=O)Nc1cccnc1)C1CCOCC1

MAR-TRE-7f7bb9f0-82
0.235

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Cc1nc2ccc(NC(=O)c3cc[nH]c(=O)c3)cn2n1

COM-UCB-1ef4e90e-21
0.234

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O=C(CC1(C#CC2CCCNC2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-3
0.233

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O=C(CC1(C#CC2CCCNC2)CCCCC1)Nc1cccnc1

WAR-XCH-e55cba98-10
0.233

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CNCCO[C@H](C(=O)N[C@@H]1CCCNC1)c1cc(F)ccc1NC

JOH-IMS-0780e8d1-3
0.233

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CC(C)(C)C(=O)NCCC(=O)Nc1ccc(N)nc1

MAR-TRE-9c797165-70
0.233

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C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3
0.233

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CC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-1c920f6f-100
0.232

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Nc1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cn1

MAR-TRE-7f7bb9f0-14
0.232

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O=C(c1ccc2[nH]c(C(F)F)nc2c1)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-14
0.230

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Nc1ccc(NC(=O)CCN2C(=O)CCC2=O)cn1

MAR-TRE-67513f76-99
0.230

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CN[C@@H](C(=O)NCC(=O)Nc1cccnc1)c1cnn(C)c1

MAR-TRE-67513f76-92
0.229

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Cc1cc(C)cc(NC(=O)Cc2cnn(C)c2C)c1

JAG-UCB-a3ef7265-13
0.229

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Nc1ccc(NC(=O)CCCN2C(=O)CNC2=O)cn1

MAR-TRE-7f7bb9f0-45
0.228

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

MAR-TRE-9c797165-56
0.228

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COCc1cc(C)nc(SCC(=O)Nc2ccc(F)cc2)c1C#N

MAR-TRE-6c5ef77a-32
0.228

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

MAR-TRE-7f7bb9f0-38
0.228

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CC(=O)NCC[C@H]1COc2c(NC(=O)Cc3cnccc3C)cc(Cl)cc21

MIC-UNK-ea979c74-1
0.227

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CN[C@@H](C(=O)NCCC(=O)Nc1cccnc1)c1cnn(C)c1

MAR-TRE-9c797165-57
0.227

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.226

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CC(C)OCCCC(=O)Nc1ccc(C(N)=O)cc1

KEN-ILL-f8fa3277-4
0.226

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

MAR-TRE-7f7bb9f0-99
0.226

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O=C1CN(C(=O)CCC(=O)Nc2nc3ccccc3s2)CCN1

MAR-TRE-fd17a9b8-54
0.225

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.225

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O=C(CNCC1CC1)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-04c86cea-84
0.225

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Cc1nnc(SCC(=O)Nc2ccc(C#N)cc2)s1

MAR-TRE-0fda4e82-81
0.225

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

MAR-TRE-1c920f6f-95
0.224

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CNc1ccc(F)cc1[C@H](O)C(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-5
0.223

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CCN1C(=O)CC[C@@H](C(=O)Nc2ccc(C)nc2O)[C@@H]1c1ccncc1

MAR-TRE-d0525fbf-72
0.223

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COc1ccc(NC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)cn1

MAR-TRE-d0525fbf-99
0.222

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

MAR-TRE-4b834d9a-89
0.222

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

MAR-TRE-7f7bb9f0-8
0.222

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O=C1CN(c2ccc(NC(=O)CC3C[C@@H]4CC[C@@H](C3)N4)cn2)CCN1

MAR-TRE-4b834d9a-46
0.221

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Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)Nc2ccc(N)nc2)cc1

MAR-TRE-74c6519b-29
0.220

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O=C(CC[C@@H]1CCCN1)Nc1cccnc1-n1cncn1

MAR-TRE-7f7bb9f0-96
0.220

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

MAR-TRE-4b834d9a-48
0.220

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Nc1ccc(NC(=O)CCN2CCCS2(=O)=O)cn1

MAR-TRE-9c797165-2
0.220

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COc1ccc(NC(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-a3327163-88
0.219

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O=C(CC1C[C@@H]2CC[C@@H](C1)N2)NCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-49
0.219

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

MAR-TRE-74c6519b-17
0.219

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O=C(CCN1C(=O)C2C3CCC(O3)C2C1=O)Nc1cccnc1

MAR-TRE-2fd8122f-72
0.219

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.218

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O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-67
0.218

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O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)Nc1cccnc1

MAR-TRE-4b834d9a-77
0.218

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CC(C)OCc1cc(C(=O)N2CCC(C3CCNC3)CC2)ccc1F

LON-WEI-b2874fec-8
0.218

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Nc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-4
0.217

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O=C(CC1CCCCC1)Nc1c(Cl)ncn2nccc12

SID-ELM-8b394441-22
0.216

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(C(N)=O)cc2)n1

MAR-TRE-1c920f6f-20
0.216

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Cc1ccncc1NC(=O)CCOC1CC1

MAT-POS-590ac91e-10
0.216

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CNc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-19
0.216

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Cc1c(C(=O)N2CCC(C3CCNC3)CC2)cccc1-c1ccccn1

LON-WEI-b2874fec-6
0.216

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Cc1ccnc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-43
0.215

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N[C@@H]1CC[C@@H](C(=O)NCC(=O)Nc2cccnc2)C1

MAR-TRE-74c6519b-91
0.215

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Cc1cc(C)cc(NC(=O)Cn2cncc2C)c1

JAG-UCB-a3ef7265-12
0.214

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CC(C)CC(=O)Nc1ccc(N2CCC(C(=O)NC3CCCCC3)CC2)nc1

MAR-TRE-f6f5f473-76
0.214

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Cc1sc2[nH]c(CCC(=O)Nc3ccc(N)nc3)nc(=O)c2c1C

MAR-TRE-74c6519b-12
0.214

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C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(N)nc1)C2=O

MAR-TRE-04c86cea-62
0.214

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CC(C)n1c(NC(=O)C2CCOc3ccccc32)nc2ccccc21

NAU-LAT-8502cac5-1
0.214

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.213

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O=C(CNC(=O)[C@@H]1CCCCN1)Nc1cccnc1

MAR-TRE-3e4e6814-62
0.213

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

MAR-TRE-7f7bb9f0-95
0.213

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O=C1CN(C(=O)CCC(=O)Nc2nccs2)CCN1

MAR-TRE-fd17a9b8-84
0.213

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 30 Jun 2020 13:44:19 +0000