Molecule Details

SID-ELM-1f105489-16 View Submission
CN1CCN(C(=O)Nc2c(Cl)[nH]c3nccnc23)CC1
Molecular Properties
SMILES:
CN1CCN(C(=O)Nc2c(Cl)[nH]c3nccnc23)CC1
MW: 294.746
Fraction sp3: 0.42
HBA: 4
HBD: 2
Rotatable Bonds: 1
TPSA: 77.15
cLogP: 1.3906
Covalent Warhead: ✗
Covalent Fragment: ✗

α-Halogen substituted N-heterocycles

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20

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CN1CCN(C(=O)Nc2c(F)[nH]c3nccnc23)CC1

SID-ELM-1f105489-14
0.662

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CN1CCN(C(=O)Nc2c(Cl)[nH]c3ncccc23)CC1

SID-ELM-1f105489-17
0.521

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CN1CCN(C(=O)Nc2c(Cl)[nH]c3ncncc23)CC1

SID-ELM-1f105489-15
0.480

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CN1CCN(C(=O)Cc2c(Cl)[nH]c3nccnc23)CC1

SID-ELM-1f105489-8
0.473

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CN1CCN(C(=O)Nc2c[nH]c3nccnc23)CC1

SID-ELM-1f105489-11
0.472

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CN1CCN(C(=O)Nc2c(F)[nH]c3ncccc23)CC1

SID-ELM-1f105489-12
0.423

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CN1CCN(C(=O)Cc2c(F)[nH]c3nccnc23)CC1

SID-ELM-1f105489-5
0.408

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CN1CCN(C(=O)Nc2c(F)[nH]c3ncncc23)CC1

SID-ELM-1f105489-13
0.388

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CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.380

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CN1CCN(C(=O)Cc2c[nH]c3nccnc23)CC1

SID-ELM-1f105489-2
0.377

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Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.375

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Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.375

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CN1CCN(C(=O)Nc2c[nH]c3ncccc23)CC1

SID-ELM-1f105489-9
0.362

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CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.353

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CN1CCN(C(=O)Cc2c(Cl)[nH]c3ncccc23)CC1

SID-ELM-1f105489-6
0.333

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CN1CCN(C(=O)Nc2c[nH]c3ncncc23)CC1

SID-ELM-1f105489-10
0.333

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CN1CCN(C(=O)Cc2c(Cl)[nH]c3ncncc23)CC1

SID-ELM-1f105489-7
0.302

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CN1CCN(C(=O)Cc2c(F)[nH]c3ncccc23)CC1

SID-ELM-1f105489-3
0.291

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CC(C(=O)N1CCN(C)CC1)c1c[nH]c2ncccc12

NIC-BIO-174c9b04-1
0.291

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20
0.282

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CN1CCN(C(=O)C2(c3c[nH]c4ncccc34)CC2)CC1

NIC-BIO-174c9b04-2
0.279

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CN1CCN(C(=O)NCCc2ccncc2NC(=O)Cc2ccccc2)CC1

DAR-DIA-03336633-8
0.268

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CN1CCN(C(=O)Cc2n[nH]c3ncccc23)CC1

IND-SYN-6c8299e8-4
0.267

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CN1CCN(C(=O)c2ccccc2NC(=O)C(O)c2cccnc2)CC1

BAR-COM-4e090d3a-24
0.266

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CN1CCN(C(=O)C2(c3c[nH]c4ncccc34)CCCCC2)CC1

NIC-BIO-174c9b04-3
0.261

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CN1CCN(C(=O)C(CO)c2c[nH]c3ncccc23)CC1

NIC-BIO-5044b423-1
0.256

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CC(=O)OCC(C(=O)N1CCN(C)CC1)c1c[nH]c2ncccc12

NIC-BIO-2722da07-1
0.253

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CN1CCN(C(=O)Cc2c(F)[nH]c3ncncc23)CC1

SID-ELM-1f105489-4
0.247

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O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.241

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CN1CCN(C(=O)Cc2c[nH]c3ncncc23)CC1

SID-ELM-1f105489-1
0.239

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Cc1ccnc2[nH]c(CC3CCN(C(=O)CCl)CC3)nc12

WAR-XCH-b0339bbe-3
0.237

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Cc1ccncc1NC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-5
0.234

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CCNc1ncc(C#N)cc1N(CN1CCN(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-15
0.234

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CN1CCN(C(=O)C(COC(=O)c2ccccc2)c2c[nH]c3ncccc23)CC1

NIC-BIO-2722da07-2
0.231

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CN1CCN(C(=O)Cc2c[nH]c3nccc(NC(=O)NC4CCCCC4)c23)CC1

DAR-DIA-03336633-12
0.231

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CN1CCN(C(=O)CN2CCNCC2)CC1

MAK-UNK-b1917cc8-3
0.230

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.229

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.229

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O=C(Nc1cccnc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-7
0.229

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Cc1ccc(OCC(=O)N2CCN(C)CC2)cc1

AAR-POS-d2a4d1df-6
0.228

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CN1CCN(C(=O)Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1

SAD-SAT-135344c3-7
0.227

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CN1CCN(C(=O)CCN2CCNCC2)CC1

MAK-UNK-b1917cc8-2
0.227

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CN1CCN(C(=O)CNc2c(S(N)(=O)=O)ccc3ccccc23)CC1

JAR-KUA-672ec752-3
0.226

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Cc1ccc2cc(CNCC(=O)N3CCN(C)CC3)[nH]c2c1

JAR-KUA-672ec752-11
0.223

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CC(C)Cn1cc(NC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-99
0.223

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CN1CCN(C(=O)Cc2c(C(=O)NCCc3c[nH]c4ccc(F)cc34)[nH]c3ncccc23)CC1

MAK-UNK-10572812-14
0.222

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

MAR-TRE-67513f76-5
0.221

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O=C1Nc2cnccc2C1N1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-3
0.221

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CCNc1ncc(C#N)cc1N(CCN1CCN(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-29
0.220

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CN1CCN(CN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-5
0.220

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CN1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-11
0.220

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CN1CCN(C(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)CC1

MAR-TRE-4b834d9a-32
0.219

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Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-1
0.219

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Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

RED-SAT-26a928c9-1
0.219

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CN1CCN(C(=O)C(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2c[nH]c3ncccc23)CC1

MAK-UNK-10572812-3
0.218

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CCNCc1cn(CC(=O)N2CCN(C)CC2)nn1

JAR-KUA-672ec752-14
0.218

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-2
0.218

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Cc1cc(CC(=O)NCc2cc(Cl)c(Cl)cc2-n2ccnc2C)[nH]n1

JUL-TUD-06b2044f-125
0.216

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CN1CCN(C(=O)Cc2c[nH]c3nccc(C(=O)NCCc4c[nH]c5ccc(F)cc45)c23)CC1

MAK-UNK-10572812-15
0.216

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1

AHN-SAT-de2502ba-7
0.215

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Cc1ccc(-n2c(=O)n(CC(=O)N3CCN(C)CC3)c3cccnc32)cc1

MAR-TRE-3e4e6814-10
0.214

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CCCc1ccc(OCC(=O)N2CCN(C)CC2)cc1

JOH-IMS-cc7b4c67-1
0.214

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CN1CCN([C@@H](CC(=O)Nc2cccnc2)C(=O)O)CC1

MAR-TRE-9c797165-52
0.213

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O=C(CSc1nc2cc(Cl)cnc2[nH]1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1

TAT-ENA-80bfd3e5-29
0.213

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C#Cc1ncnc2[nH]c(C3CCCN(C(=O)CCl)C3)nc12

SEL-UNI-49ab05bd-4
0.212

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)CC1

NAU-LAT-a5c7d7cb-3
0.212

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)CC1

VLA-UCB-05e51b3f-2
0.212

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CN1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1

JOR-UNI-61e7b1d5-28
0.212

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CN1CCN(CN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1

JOR-UNI-61e7b1d5-14
0.212

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CC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-29f4a211-1
0.211

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CN1CCN([C@@H](CNC(=O)C(=O)Nc2cccnc2)c2ccc(F)cc2)CC1

MAR-TRE-d0525fbf-97
0.210

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CN1CCN(CCC(=O)Nc2ccncc2CNC(=O)NC2CC2)CC1

SIM-DEM-2843056b-4
0.210

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CN1CCN(C(=O)COc2cccc3c2cnn3-c2ccccc2)CC1

NAU-LAT-ec9c7557-3
0.210

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CN1CCN(C(=O)C2C[C@@H]3CC[C@H](C2)N3C(=O)CCl)CC1

ALE-SYG-bac15da4-1
0.210

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O=C(Nc1csc(Cl)c1)N1CCCCNS(=O)(=O)CC1

RIC-ARG-a8e88843-7
0.209

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CCNC(=O)N1CCN(C(=O)CCl)CC1

VIK-SYN-bf9c9ac8-2
0.208

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CC(=O)Nc1cnccc1CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-2
0.208

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O=C(CNC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1)N1CCOCC1

LUI-IND-a1be81af-2
0.208

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-d2e6fa14-1
0.207

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-6423ea73-1
0.207

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CC(=O)N1CCN(CC(=O)Nc2cnccc2Cl)CC1

BEN-DND-6de5dfa0-19
0.207

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2nccnc12

SID-ELM-8b394441-26
0.204

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O=C(Nc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-8
0.203

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Cc1cc(C)nc(NC2CCN(C(=O)CCl)CC2)n1

GIA-UNK-a79af1bc-1
0.202

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

MAR-TRE-67513f76-65
0.202

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O=C(NC(Cc1c[nH]c2nccnc12)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-21
0.202

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CN1CCC(NC(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-3
0.202

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(=O)O)C1

NIC-BIO-ec630548-2
0.202

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CN1CCN(c2ccc(NC(=O)c3cc(=O)[nH]c4ccccc34)cc2)CC1

KRI-MAR-d2e3ef86-15
0.200

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Cn1cc(C2CN(C(=O)c3cscn3)CC2NC2CCNC2=O)cn1

KUS-THE-322b9b63-3
0.200

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C#Cc1ncnc2c1N=C(C1CN(C(=O)CCl)CCN1[S](=O)=O)[N]2

SEL-UNI-49ab05bd-5
0.200

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Cc1ccnc(C)c1NC(=O)C1CC2CC2C1

MAT-POS-590ac91e-20
0.200

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CC(=O)N1CCN(C(=O)C(c2cnc[nH]2)c2ncccc2Cl)CC1

EMM-WAB-00d33046-1
0.200

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(N)=O)C1

NIC-BIO-ec630548-4
0.200

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2nccnc12

SID-ELM-8b394441-15
0.200

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O=C1NCc2c(NC(=O)N3CCc4c(Cl)ccc(Cl)c43)cncc21

JUL-TUD-06b2044f-113
0.200

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CC(=O)N1CCN(C2CCNc3ccc(Cl)cc32)CC1

KIM-UNI-7d12df64-4
0.200

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O=C(CCl)N1CCN(c2cnccn2)CC1

SAD-SAT-5b1897b2-1
0.200

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CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCn2cccn2)C1

MAT-POS-ea426761-84
0.198

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CNC(=O)C1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-ec630548-3
0.198

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Discussion:

Contributor: Sidney Elmer, Elmer - Thu, 23 Apr 2020 05:14:08 +0000