Molecule Details

MAR-TRE-04c86cea-47 View Submission
O=C(C[C@H]1CCOc2ccccc21)N1CCSc2ncccc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(C[C@H]1CCOc2ccccc21)N1CCSc2ncccc21
MW: 326.11
Fraction sp3: 0.33
HBA: 4
HBD: 0
Rotatable Bonds: 2
TPSA: 42.43
cLogP: 3.48
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(NC[C@@H]1CCCO1)c1ccc(NC(=O)N2CCSc3ncccc32)cc1

MAR-TRE-d0525fbf-51
0.380

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O=C(Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1)NCCc1ccco1

MAR-TRE-4b834d9a-91
0.336

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COCCNC(=O)Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1

MAR-TRE-3e4e6814-17
0.330

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O=C(NCCCN1CCOCC1)c1ccc(NC(=O)N2CCSc3ncccc32)cc1

MAR-TRE-d0525fbf-36
0.328

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COc1cccc(CNC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)c1

MAR-TRE-b77b7921-47
0.325

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O=C(Nc1nccn1C1CC1)C1CCOc2ccccc21

ANT-OPE-3d7cb11b-1
0.297

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O=C(CC1CS(=O)(=O)C=N1)NC1CCOc2ccccc21

MAK-UNK-942dcb71-10
0.294

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

NAU-LAT-8502cac5-1
0.287

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O=C(CCl)NC1CCOc2ccccc21

MAT-POS-162a9720-6
0.286

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O=C(NCc1cccnc1-n1ccnc1)C1CCOc2ccccc21

TAT-ENA-80bfd3e5-3
0.283

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O=C(Nc1nncn1C1COC1)[C@@H]1CCOc2ccccc21

ANT-OPE-66a89c65-2
0.283

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O=C(CC1C=NS(=O)(=O)C1)NC1CCOc2ccccc21

MAK-UNK-942dcb71-9
0.282

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O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccccc21

EDJ-MED-2c295496-1
0.279

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O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21

EDJ-MED-0e996074-1
0.279

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CC(C)(C)n1cnnc1NC(=O)[C@@H]1CCOc2ccccc21

ANT-OPE-66a89c65-1
0.276

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O=C(CN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-67513f76-29
0.273

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O=C(CC1C=CS(=O)(=O)C1)NC1CCOc2ccccc21

MAK-UNK-752736de-5
0.272

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCc1ccco1

MAR-TRE-d0525fbf-65
0.271

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O=C(Nc1nncn1C1CCCC1)C1CCOc2ccccc21

ANT-OPE-3d7cb11b-4
0.269

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CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21

NAU-LAT-8502cac5-9
0.266

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CN(C(=O)C1CCOc2ccccc21)c1nncn1C1CC1

ANT-OPE-3d7cb11b-2
0.264

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

MAR-TRE-7f7bb9f0-80
0.264

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COc1ccc(OC)c(NC(=O)CN2C(=O)CSc3ncccc32)c1

MAR-TRE-7f7bb9f0-88
0.263

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccccc1

MAR-TRE-3e4e6814-84
0.261

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O=C(CCCN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-9c797165-50
0.261

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)N1CCC2(CC1)OCCO2

MAR-TRE-d0525fbf-81
0.261

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O=C1CC(C(=O)CC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-28398581-7
0.259

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O=C(CC1CCOc2ccc(Cl)cc21)n1[nH]c(=O)c2ccccc21

NAU-LAT-28398581-1
0.259

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O=C(CN1C(=O)CSc2ncccc21)NCCN1CCOCC1

MAR-TRE-67513f76-19
0.259

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O=C(CN1C(=O)CSc2ncccc21)NCc1ccc2c(c1)OCO2

MAR-TRE-d0525fbf-52
0.259

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CCN1C(=O)[C@@H](CC(=O)N2CCN(C)CC2)Sc2ncccc21

MAR-TRE-67513f76-5
0.252

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O=C(CN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-29
0.252

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COc1ccccc1CNC(=O)CN1C(=O)CSc2ncccc21

MAR-TRE-4b834d9a-70
0.252

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COc1ccc(CCNC(=O)CN2C(=O)CSc3ncccc32)cc1OC

MAR-TRE-4b834d9a-68
0.252

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COc1cccc(CNC(=O)CN2C(=O)CSc3ncccc32)c1OC

MAR-TRE-d0525fbf-69
0.250

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O=C(NS(=O)(=O)C1CCOc2ccccc21)c1cncnc1

MAR-TRE-92684b97-45
0.250

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccc2c(c1)OCO2

MAR-TRE-d0525fbf-80
0.248

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O=C(Nc1nncn1C1CC1)[C@@H]1CCCOc2ccccc21

ANT-OPE-06da2058-1
0.248

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CCCN1CCN(C(=O)C[C@H]2Sc3ncccc3N(C)C2=O)CC1

MAR-TRE-67513f76-40
0.248

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCCN1CCOCC1

MAR-TRE-d0525fbf-26
0.246

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O=C(Nc1ccc(F)nc1)C1CCN(C(=O)CC2CCOc3cc(Cl)c(Cl)cc32)C1

JUL-TUD-06b2044f-105
0.246

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CCN(C)c1cccc(N(C(=O)C2CCOc3ccccc32)c2cnccc2C)c1

CHE-UNK-3dacc16b-3
0.246

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O=C(CCCN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-64
0.246

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CCN1C(=O)[C@@H](CC(=O)N(C)Cc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-65
0.246

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O=C(Nc1cncc2ccccc12)C1CCOc2ccccc21

RAL-THA-05e671eb-1
0.245

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CN1C(=O)[C@@H](CC(=O)NCc2ccccn2)Sc2ncccc21

MAR-TRE-d0525fbf-96
0.245

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Cc1c(C(=O)CCl)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-14
0.244

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COc1cccc(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c1

MAR-TRE-b77b7921-89
0.244

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCCc1ccccc1

MAR-TRE-f6f5f473-65
0.244

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O=C(Nc1cncc2cc(F)c(F)cc12)[C@H]1CCOc2ccccc21

ROB-UNI-afd54964-1
0.243

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O=C(CCl)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2

MAR-TRE-6a44bbf2-14
0.243

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COc1ccc(Br)cc1CNC(=O)CN1C(=O)CSc2ncccc21

MAR-TRE-4b834d9a-53
0.242

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccccc1Br

MAR-TRE-3e4e6814-97
0.239

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COc1cccc(CNC(=O)CN2C(=O)CSc3ncccc32)c1

MAR-TRE-4b834d9a-94
0.239

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C[C@H]1C[C@@H](C)CN(CCCNC(=O)CN2C(=O)CSc3ncccc32)C1

MAR-TRE-74c6519b-93
0.239

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N#CCC1CCN(C(=O)C(=O)N2CN(C(=O)CCl)c3ccccc32)CC1

SAD-SAT-89668ff1-1
0.238

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CCCN1C(=O)[C@@H](CC(=O)O)Sc2ncccc21

MAR-TRE-7f7bb9f0-60
0.238

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

MAR-TRE-67513f76-39
0.237

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O=C(CCl)N1CCOc2cccc(-c3cccnc3)c21

TIM-UNK-6bd61028-2
0.236

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Cc1ccn2cnnc2c1NC(=O)C1CCOc2ccccc21

NAU-LAT-8502cac5-7
0.235

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CSc1ccc(CCNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)cc1

MAR-TRE-f6f5f473-24
0.234

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CN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-72
0.234

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Cc1ccc(CNC(=O)CCCN2C(=O)CSc3ncccc32)cc1

MAR-TRE-74c6519b-98
0.233

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCc1ccc(Cl)cc1

MAR-TRE-04c86cea-32
0.232

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CN(C(=O)C1CCOc2ccccc21)c1cncc2ccccc12

MAK-UNK-3875bbc8-3
0.230

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CCN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-67513f76-10
0.230

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1cccc(Cl)c1

MAR-TRE-4b834d9a-66
0.227

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCC1=CCCCC1

MAR-TRE-f6f5f473-47
0.227

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CCCN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-54
0.226

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O=C1CN(CC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-28398581-8
0.226

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

JON-UIO-066ce08b-3
0.226

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Cn1c(C#N)nc(CC2CCOc3ccc(Cl)cc32)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-31
0.225

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O=C(Nn1cnc2ccccc21)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-1
0.224

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CN1C(=O)[C@@H](CC(=O)NCc2ccccc2F)Sc2ncccc21

MAR-TRE-4b834d9a-85
0.224

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O=C(Nc1cncn1-c1ccccn1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-1
0.223

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O=C1CN(C(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-64bf4c5d-2
0.221

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CN(C)c1ncccc1N(C)C(=O)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-1
0.221

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O=C(Nc1nncn1C1CC1)C1c2ccccc2Oc2ccccc21

NAU-LAT-8502cac5-4
0.221

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C=CC(=O)c1cccc(N(C(=O)C2CCOc3ccccc32)c2cnccc2C)c1

CHE-UNK-1fcbaeee-4
0.220

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O=C(Nc1cccnc1Cl)NC1CCOc2ccc(F)cc21

BAR-COM-0f94fc3d-31
0.219

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COc1ncccc1N(C)C(=O)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-2
0.219

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Cc1ccc(CNC(=O)C[C@H]2Sc3ncccc3N(C)C2=O)o1

MAR-TRE-9c797165-6
0.219

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N#Cc1cccnc1SCC(=O)N1CCc2ccccc21

MAR-TRE-1c920f6f-82
0.218

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O=C(CSc1ccccn1)N(c1ccnc(=O)[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-59
0.217

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O=C(CSc1ccccn1)N(c1nccc(=O)[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-54
0.217

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Cc1c(C#N)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-33
0.217

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O=C(c1ccccn1)N1CC(c2ccc3c(c2)OCO3)C=N1

JON-UNI-93996c9d-3
0.216

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O=C1CN(C(=O)OC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-64bf4c5d-6
0.216

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CCN1C(=O)[C@@H](CC(=O)NCc2ccc(C)o2)Sc2ncccc21

MAR-TRE-9c797165-53
0.216

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O=C(Nc1cnccc1-n1cccn1)C1CCOc2ccc(Cl)cc21

NAU-LAT-b7d8c353-5
0.215

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O=C(CSc1ccccn1)N(c1ncco1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-19
0.214

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C=CC(=O)c1cccc(N(C(=O)C2CCOc3ccccc32)C2CNc3ccccc32)c1

CHE-UNK-1fcbaeee-1
0.214

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Cc1ccc2c(c1)Oc1ncccc1N(C(=O)CCC(=O)O)C2

MAR-TRE-74c6519b-41
0.214

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O=C(Nc1cccc2cnccc12)C1COc2ccccc21

UNK-UNK-2ede4078-50
0.214

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O=C1CN(C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-64bf4c5d-5
0.214

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O=C(CN1CCC(c2c[nH]c3ncccc23)CC1)NCc1ccccn1

MAR-TRE-3159af1a-20
0.214

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CCCNC(=O)C[C@H]1Sc2ncccc2N(C)C1=O

MAR-TRE-7f7bb9f0-36
0.213

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O=C(Nc1nccn1C1CC1)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-11
0.212

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NC1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21

BRU-THA-a358fbdd-1
0.212

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CCCN1C(=O)[C@@H](CC(=O)NCCN(C)C)Sc2ncccc21

MAR-TRE-67513f76-34
0.212

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 01 Jul 2020 21:10:05 +0000