Molecule Details

GIA-UNK-30c7cb75-4 View Submission
O=C(C1CCCN(c2ccncc2)C1)N1CCCCC1
Molecular Properties
SMILES:
O=C(C1CCCN(c2ccncc2)C1)N1CCCCC1
MW: 273.38
Fraction sp3: 0.62
HBA: 3
HBD: 0
Rotatable Bonds: 2
TPSA: 36.44
cLogP: 2.3105
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: synthesis in progress

O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12

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O=C(C1CCCN(c2ccncc2)C1)N1CCS(=O)(=O)CC1

GIA-UNK-30c7cb75-6
0.741

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O=C(C1CCCN(c2ccncc2)C1)N1CCOCC1

GIA-UNK-30c7cb75-5
0.741

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O=C(C1CCN(c2ccncc2)CC1)N1CCCCC1

GIA-UNK-30c7cb75-1
0.576

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O=C(C1CCN(c2ccncc2)CC1)N1CCS(=O)(=O)CC1

GIA-UNK-30c7cb75-3
0.418

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O=C(C1CCN(c2ccncc2)CC1)N1CCOCC1

GIA-UNK-30c7cb75-2
0.397

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

MAR-TRE-dab8f6ea-25
0.360

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

MAR-TRE-dab8f6ea-47
0.337

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Cc1nnc2ccc(N3CCCC(C(=O)N4CCC(C(N)=O)CC4)C3)nn12

MAR-TRE-fd17a9b8-11
0.330

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

MAT-POS-b5746674-15
0.330

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CCCCSc1nc(N)cc(N2CCCC(C(=O)N3CCOCC3)C2)n1

MAR-TRE-dab8f6ea-8
0.319

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O=C(CC(=O)N1CCC(C(=O)N2CCCCC2)CC1)N1CCC(C(=O)N2CCCCC2)CC1

JAR-IMP-ed466bb3-20
0.308

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O=C(CCl)N1CC[C@H](C(=O)N2CCCCC2)[C@@H](CCc2ccccc2)C1

PAU-WEI-c6d65c11-1
0.306

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

VIR-GIT-7b3d3065-2
0.303

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

AAR-POS-0daf6b7e-9
0.303

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Nc1cc(N2CCC(N3CCCC(C(=O)N4CCOCC4)C3)CC2)ncn1

MAR-TRE-dab8f6ea-19
0.297

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

MAR-TRE-dab8f6ea-12
0.295

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CC(Cl)C(=O)N1CCC(C(=O)N2CCCCC2)CC1

BRU-LEF-cf996d6c-1
0.294

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O=C(CCl)N1CCC(C(=O)N2CCCCCC2)CC1

MAK-UNK-750cfbcc-5
0.284

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O=C(Nc1cccnc1)C1CCCN(c2cc(=O)[nH]cn2)C1

MAR-TRE-2fd8122f-8
0.275

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CNc1nc(C)cc(N2CCC(N3CCCC(C(=O)N4CCOCC4)C3)CC2)n1

MAR-TRE-dab8f6ea-11
0.268

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O=C([C@H]1C2CC([C@@H]1CCc1ccccc1)N(C(=O)CCl)C2)N1CCCCC1

MAK-UNK-ec98eaf6-58
0.261

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NC(=O)c1nc(F)cn(CC(=O)N2CCC(C(=O)N3CCCCC3)CC2)c1=O

JON-CHE-41f76505-1
0.258

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O=C(c1ccc(N2CCCC2)nc1)N1CCCC(c2ccn[nH]2)C1

RED-RED-10c9212c-40
0.258

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O=C(NC(=O)C1CCCN(C(=O)C2CCNCC2)C1)c1cncnc1

MAR-TRE-a9136c7b-44
0.256

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NC(=O)c1nc(F)cnc1OCC(=O)N1CCC(C(=O)N2CCCCC2)CC1

JON-CHE-41f76505-2
0.256

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O=C(c1ccccc1O)N1CCCCC1

CLI-UNI-032f7715-1
0.254

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAK-UNK-750cfbcc-3
0.254

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAR-TRE-6a44bbf2-79
0.254

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CC(=O)Nc1cnccc1CC1CCCN(C(=O)NC2CCCCC2)C1

MAK-UNK-f2409524-28
0.253

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NC(=O)C1CCCN(C(=O)CCl)C1

SAD-SAT-65574d3f-6
0.250

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O=C(C1CC2CC1CN2C(=O)CCl)N1CCCCC1

MAK-UNK-3f402c2b-20
0.250

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O=C(C1CNCC(C(=O)N2CCC(c3ccncn3)CC2)C1)N1CCOCC1

MAR-TRE-dab8f6ea-14
0.250

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O=S(=O)(Cc1nc(-c2ccncc2)no1)Nc1ccc(N2CCCCC2)cc1

FRA-BIO-8bf1eac9-12
0.250

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

MAR-TRE-4b834d9a-86
0.250

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

MAR-TRE-4b834d9a-88
0.247

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O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)N1CCCCC1

DAR-DIA-03336633-9
0.245

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O=C(S)C1CCN(C(=O)C2CCCCC2)CC1

GIA-UNK-5ec6c2b8-2
0.239

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Cc1nc(CCNC(=O)C2CCCN(c3ccccn3)C2)cc(=O)[nH]1

MAR-TRE-c8530538-59
0.238

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O=C(NC1CCCCC1NC(=O)C1CCCCC1)c1ccncc1

GIA-UNK-d2defdc3-1
0.237

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NS(=O)(=O)c1ccc(N2CCC(c3ccncc3)CC2)cc1

WAR-XCH-b72a1bbc-15
0.237

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O=C(Nc1ccccc1)C1CCN(C(=O)C2OC2c2cccnc2)CC1

BEN-DND-031a96cc-3
0.236

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1

MAR-TRE-04c86cea-46
0.236

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O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1

IND-SYN-6c8299e8-1
0.235

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O=C(CCl)c1ccc(N2CCCOCC2)cn1

JOH-UNI-abdb2f0c-3
0.235

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O=C(NCc1ccnc(N2CCCC(O)C2)c1)c1cncnc1

MAR-TRE-e82e6c98-25
0.234

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O=C(CCl)N1CCCC(n2cc(COCc3ccccc3)nn2)C1

STE-KUL-2e0d2e88-6
0.232

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)N1CCCCC1

DAR-DIA-03336633-11
0.232

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O=C(c1ccccc1)N1CCN(C(=O)C2CCOCC2)CC1

GIA-UNK-eaadd1d4-1
0.231

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CNC(=O)OC1CCN(C(=O)c2ccncc2)CC1

GIA-UNK-595fac82-3
0.231

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O=S(=O)(Cc1ccccc1)Nc1cnccc1N1CCCC1

NAU-LAT-445f63e5-5
0.229

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Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.228

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CC(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1

AAR-POS-fca48359-5
0.228

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O=C(NCC1CCCN(c2nccn3cnnc23)C1)c1cncnc1

MAR-TRE-a9136c7b-6
0.228

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O=C(Nc1cccnc1)C1CCCN(S(=O)(=O)c2cccnc2)C1

MAR-TRE-2fd8122f-13
0.227

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CCOC(=O)C1CCCN(CC(=O)Nc2cccnc2)C1

MAR-TRE-2fd8122f-30
0.226

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1

MAR-TRE-04c86cea-49
0.226

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Cc1cc(N2CCC(C(=O)N3CCCC3)CC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1

MAT-POS-ea426761-91
0.224

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O=C(Nc1cccnc1)[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1

MAR-TRE-f6f5f473-6
0.224

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O=C(NC1CCCCC1NC(=O)c1ccncc1)c1ccccc1

GIA-UNK-d2defdc3-2
0.224

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NS(=O)(=O)c1ccc(N2CCC(N3CCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-10
0.224

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

MAR-TRE-dab8f6ea-30
0.224

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O=C(Nc1cccnc1)Nc1cccc(CN2CCCC(O)C2)c1

WIL-UNI-5578df48-30
0.223

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O=C(C1CCCN1C(=O)c1ccccc1)N1CCOCC1

GIA-UNK-d2defdc3-6
0.222

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CC(=O)N1CCN(Cc2cccc(N3CCCCC3)c2)CC1

PAT-UNK-b2d83456-3
0.222

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CC(C)(Cn1c(C2CCC(=O)N2)nnc1N1CCCC(C(N)=O)C1)c1ccccc1F

KUS-THE-322b9b63-14
0.222

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.222

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O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

GIA-UNK-eaadd1d4-3
0.222

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Cc1ccc(C(=O)N2C[C@@H](Oc3cccnc3)C[C@H]2C(=O)N2CCCC2)cn1

MAT-POS-ea426761-63
0.221

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O=C(/C=C\C1C=CC(N2CCCOCC2)CN1)c1ccncc1

AUS-WAB-916db9c0-2
0.221

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NC(=O)C1CCCN1c1ccccc1N1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-3
0.221

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CC(=O)N(C(=O)N1CCN(c2ccccc2)CC1)c1cnccc1C

SEL-UNI-8426c22c-4
0.221

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-c8c8f7e2-26
0.221

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-7a704a63-13
0.221

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O=C(Nc1ccnnc1)NC(Cc1ccccc1)C(=O)N1CCCC1

BAR-COM-4e090d3a-56
0.220

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CC(=O)Nc1cccc(N2CCC(CCl)C2)c1

MAK-UNK-c8c8f7e2-23
0.220

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Cn1cncc1CNC(=O)N1CCC[C@@H](F)C1

RAF-POL-950dada1-5
0.220

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.219

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Cn1cc(CN(C(=O)Cc2nnc3ccccn23)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-7c842ab8-2
0.219

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(C)CC2)c1

DAR-DIA-0cde14eb-16
0.219

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Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(C)CC2)c1

DAR-DIA-0cde14eb-20
0.219

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
0.218

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

TAT-ENA-80bfd3e5-13
0.218

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CC(=O)Nc1cccc(N2CCC(O)C2)c1

MAK-UNK-c8c8f7e2-27
0.218

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O=C(Nc1cccnc1)N1CC[C@@H](Br)C1

JOH-IMS-62aeb97d-3
0.218

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1

MAR-TRE-04c86cea-17
0.217

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O=C(c1cncc2ccccc12)C1CCN(c2cccc(Cl)c2)CC1

MIC-UNK-c5a20098-1
0.217

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O=C(CSc1ccccn1)N(c1ccncc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-45
0.217

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O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.217

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O=C(CCl)N1CCN(c2c(F)cc(-c3ccncc3)cc2F)CC1

NIM-UNI-310206f0-1
0.217

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O=C(CCl)N1CCCCC1

SAD-SAT-d8079f6f-3
0.217

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O=C(C1CCN(c2nc3cccnc3s2)CC1)N1CCN(C2CCCCC2)CC1

MAT-POS-b5746674-14
0.216

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N#CC1CCCN(C(=O)C(=O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)C1

SAD-SAT-89668ff1-6
0.216

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O=[N+]([O-])c1ccc(N2CCN(c3ccccc3)CC2)c2ccncc12

UNK-UNK-2ede4078-12
0.216

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COc1cc(OC)cc(N2CCC(NC(=O)c3cncnc3)C2)c1

MAR-TRE-c317dd82-44
0.216

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O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12
0.215

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Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccnc3)C2)cc1

MAR-TRE-f6f5f473-23
0.215

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1

MAR-TRE-04c86cea-35
0.215

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O=C(Nc1nccc(N2CCCC(O)C2)n1)c1cncnc1

MAR-TRE-e82e6c98-24
0.215

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O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.214

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Cc1c(Cl)cncc1NC(=O)N1CC[C@@H](C(=O)O)C1

MAR-TRE-67513f76-65
0.214

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Discussion:

Contributor: Gianfranco Lopopolo - Tue, 24 Mar 2020 19:34:03 +0000