Molecule Details

GIA-UNK-b9c616ea-3 View Submission
Clc1cncc(COc2cccc3[nH]ccc23)c1
Molecular Properties
SMILES:
Clc1cncc(COc2cccc3[nH]ccc23)c1
MW: 258.06
Fraction sp3: 0.07
HBA: 2
HBD: 1
Rotatable Bonds: 3
TPSA: 37.91
cLogP: 3.8
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12

ALP-POS-c59291d4-5

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[O-][S+](Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-2
0.473

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Clc1cncc(CCc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-7
0.458

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OB(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-3
0.446

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O[Si](O)(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-0304dea8-4
0.440

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OC(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-1
0.440

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Clc1cncc(OCc2cccc3[nH]ccc23)c1

RYA-MOD-343ecd80-1
0.432

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Clc1cncc(OCc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-2
0.432

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O=P(O)(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-0304dea8-3
0.429

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O=C(Nc1cccc2[nH]ccc12)c1cncc(Cl)c1

GIA-UNK-b9c616ea-4
0.385

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[O-][S+](Nc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-4
0.380

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12

ALP-POS-c59291d4-5
0.362

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-1
0.362

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CN(C(=O)c1cccc2[nH]ccc12)c1cncc(Cl)c1

NAU-LAT-356bd3c2-3
0.362

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O=C(c1cccc2[nH]ccc12)C(F)c1cncc(Cl)c1

JOH-UNI-0304dea8-2
0.358

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O=C(Nc1cncc(Cl)c1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-2
0.354

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O=C(c1cccc2[nH]ccc12)C(F)(F)c1cncc(Cl)c1

JOH-UNI-0304dea8-1
0.354

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Clc1cc(OCc2cccc3[nH]ccc23)c2cn[nH]c2c1

RYA-MOD-343ecd80-4
0.353

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O=C1N=Cc2c(Cl)cc(Oc3cccc4[nH]ccc34)cc21

RYA-MOD-343ecd80-8
0.353

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O=C(c1cccc2[nH]ccc12)C(c1cncc(Cl)c1)C(F)(F)F

JOH-UNI-7a6e29a5-5
0.345

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Clc1cc(Oc2cccc3[nH]ccc23)cc2occc12

RYA-MOD-343ecd80-7
0.341

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CN(C(=O)c1cncc(Cl)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-5
0.337

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O=C(Oc1cnc(Cl)s1)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-2
0.333

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O=C(Oc1cc(Cl)cnc1C(F)F)c1cccc2[nH]ccc12

JOH-UNI-f0df842c-1
0.307

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O=C(Oc1cc(Cl)cc2[nH]ncc12)c1cccc2[nH]ccc12

RYA-MOD-343ecd80-3
0.289

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O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]ccc12

JIN-POS-6dc588a4-12
0.287

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Clc1cncc2nc(-c3cccc4[nH]ccc34)oc12

JOH-UNI-f0df842c-4
0.286

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O=C(Oc1cncc(C(F)(F)F)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-1
0.281

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O=C(Oc1cncc(F)c1)c1cccc2[nH]ccc12

JON-UIO-56032f80-3
0.279

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O=C(Oc1cc(F)cc(Cl)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-6
0.279

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N=C(N)c1cncc(OC(=O)c2cccc3[nH]ccc23)c1

JON-UIO-56032f80-6
0.278

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O=C(Oc1cnnc(Cl)c1)c1cccc2[nH]ccc12

RYA-MOD-343ecd80-2
0.276

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O=C(Oc1cncc(Cl)c1)c1cc(Cl)cc2[nH]ccc12

RYA-UNI-da6d17ea-1
0.271

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O=C(Oc1scnc1Cl)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-5
0.271

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O=C(Oc1cncc2ccccc12)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-7
0.270

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.269

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O=C(Oc1cncc(C(C(=O)O)C(=O)O)c1)c1cccc2[nH]ccc12

LUK-UNK-17c446f9-1
0.261

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]cnc12

NAU-LAT-356bd3c2-11
0.250

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]cnc12

JOH-UNI-f0df842c-2
0.250

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O=C(Oc1nccs1)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-1
0.247

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COc1cc(-c2nccn2Cc2cccc3[nH]ccc23)cc2c1OCO2

MAT-POS-ea426761-71
0.245

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Cc1ncsc1OC(=O)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-3
0.244

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O=C(Cc1cncc(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-30
0.244

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O=C(CCl)N1CCN(c2c(F)cc(N(c3cncnc3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-39
0.234

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O=C(CCl)N1CCN(c2c(F)cc(Nc3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-10
0.232

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O=C(Oc1cncc(Cl)c1)c1cccc2c(C(=O)O)[nH]cc12

JON-UIO-314afe9d-6
0.231

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O=C(COc1cncc(Cl)c1)c1cc(C(=O)C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-cb2a69e8-1
0.231

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Cc1nc(C)c(OC(=O)c2cccc3[nH]ccc23)s1

JOH-UNI-6fc75a7c-4
0.230

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Cc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)nc1

NIM-UNI-310206f0-61
0.228

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Cc1ccncc1NC(=O)CC(C)(C)NC(=O)c1cccc2[nH]ccc12

GAB-REV-70cc3ca5-6
0.228

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ncc12

NAU-LAT-356bd3c2-10
0.227

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.226

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.226

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O=C(COc1cncc(Cl)c1)c1cc(C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-fde3583d-1
0.226

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Nc3ccncc3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-50
0.226

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O=C(Nc1ncnn1C1CC1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-8
0.226

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O=C(Oc1cncc(Cl)c1)c1cccc2c(N=P)[nH]cc12

JON-UIO-314afe9d-9
0.226

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]c(Cl)cc12

NAU-LAT-356bd3c2-9
0.225

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O=C(Cc1cc(Cl)cc(OCc2ncc[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-1
0.224

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O=C(Oc1cncc(Cl)c1)c1cccc2c1CCN2

NAU-LAT-356bd3c2-6
0.222

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O=C(Oc1cncc(Cl)c1)c1cccc2c1CCN2

JOH-UNI-f0df842c-3
0.222

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccc3[nH]ccc23)c1

MED-UNK-28939ac5-12
0.222

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O=C(Oc1cncc(Cl)c1)c1cccc2c1ccn2C(=O)CCl

GIA-UNK-b9c616ea-8
0.221

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O=C(Nc1ccccc1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-8
0.221

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Nc1[nH]cc2c(C(=O)Oc3cncc(Cl)c3)cccc12

JON-UIO-314afe9d-3
0.220

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Cn1ccc2c(C(=O)Oc3cncc(Cl)c3)cccc21

NAU-LAT-356bd3c2-4
0.220

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O=C(Oc1cncc(Cl)c1)c1cccc(O)c1

GIA-UNK-3883fa4f-1
0.220

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CCNc1ncc(C#N)cc1OCc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-12
0.219

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FC(F)(F)c1nnc2n1CCN(Cc1cccc3[nH]ccc13)C2

RYA-MOD-343ecd80-6
0.219

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O=C(Oc1cncc(Cl)c1)c1ccco1

OLE-CAR-5b17bec5-1
0.218

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O=C(Cc1cc(Cl)cc(-c2ncc[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-7
0.218

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O=C(N/N=c1\cc[nH]c2ccccc12)c1ccc2ncccc2c1

WIL-UNI-d4749f31-18
0.218

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NC(=O)c1ccc2[nH]ccc2c1C(=O)Oc1cncc(F)c1

JON-UIO-56032f80-7
0.217

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc[nH]c12

JIN-POS-6dc588a4-14
0.217

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O=C(Oc1cncc(Cl)c1)c1cc(C(=O)C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-96aa4547-1
0.217

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]c(=O)ccc12

GIA-UNK-3883fa4f-3
0.217

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O=C(COc1cncc(Cl)c1)c1cc(NC2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-8c1f2a42-1
0.217

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O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1

OLE-CAR-5b17bec5-5
0.216

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)c3cccnc3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-65
0.216

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CC(C)C(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-57
0.215

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CO[C@@]1(C(=O)Nc2cncc3[nH]ccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-31
0.215

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O=C(CCl)N1CCN(c2c(F)cc(N(c3cccc4[nH]ccc34)S(=O)(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-62
0.214

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2[nH]ccc12

SID-ELM-8b394441-10
0.213

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COc1cccc2c(NC(=O)Cc3cccc(Cl)c3)cncc12

JIN-POS-6dc588a4-18
0.213

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O=C(Oc1nncn1C1CC1)c1cccc2[nH]ccc12

MIC-UNK-221d8b72-1
0.213

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[O-][S+](Cc1cccnc1)Cc1cccc(Cl)c1

MIC-UNK-5ce21166-1
0.212

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O=C(Oc1cncc(Cl)c1)c1cccc(P)c1Cl

JON-UIO-e1edb2d8-3
0.212

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O=C(Oc1cncc(Cl)c1)c1cccc(P)c1Cl

JON-UIO-314afe9d-7
0.212

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O=C(Oc1cncc(Cl)c1)c1cccc(O)c1F

JON-UIO-e1edb2d8-1
0.212

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Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1

EDG-MED-0da5ad92-12
0.212

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O=C(Oc1cncc(Cl)c1)c1cccc2c[nH]cc12

JON-UIO-314afe9d-1
0.211

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

NAU-LAT-a5c7d7cb-10
0.211

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

EDJ-MED-c8e7a002-11
0.211

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COCCS(=O)(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-58
0.211

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Cc1noc(C)c1NC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-59
0.210

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.210

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N=C(CN)c1c(Cl)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-5
0.209

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]nnc12

JON-UIO-25071d63-1
0.209

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NC(O)(O)c1[nH]cc2c(C(=O)Oc3cncc(Cl)c3)cccc12

JON-UIO-314afe9d-8
0.208

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CC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1

ALP-POS-c3a96089-3
0.207

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COCC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-60
0.207

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Discussion:

Contributor: Gianfranco Lopopolo - Wed, 19 Aug 2020 21:23:57 +0000