Molecule Details

SID-ELM-1f105489-11 View Submission
CN1CCN(C(=O)Nc2c[nH]c3nccnc23)CC1
Molecular Properties
SMILES:
CN1CCN(C(=O)Nc2c[nH]c3nccnc23)CC1
MW: 260.301
Fraction sp3: 0.42
HBA: 4
HBD: 2
Rotatable Bonds: 1
TPSA: 77.15
cLogP: 0.7372
Covalent Warhead: ✗
Covalent Fragment: ✗

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[nH]c3ncccc23)CC1

SID-ELM-1f105489-9
0.551

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

SID-ELM-1f105489-2
0.507

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

SID-ELM-1f105489-10
0.493

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

SID-ELM-1f105489-14
0.493

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

SID-ELM-1f105489-16
0.472

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Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.448

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Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.448

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CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.433

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

SID-ELM-1f105489-5
0.382

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

SID-ELM-1f105489-12
0.380

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

SID-ELM-1f105489-17
0.380

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

SID-ELM-1f105489-8
0.372

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

AAR-POS-d2a4d1df-20
0.372

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CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.364

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

SID-ELM-1f105489-15
0.346

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

SID-ELM-1f105489-13
0.346

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

NIC-BIO-174c9b04-2
0.333

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

NIC-BIO-174c9b04-1
0.329

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

NIC-BIO-174c9b04-3
0.326

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

NIC-BIO-5044b423-1
0.321

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

SID-ELM-1f105489-1
0.321

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

SID-ELM-1f105489-3
0.313

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

IND-SYN-6c8299e8-4
0.305

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

AAR-POS-d2a4d1df-6
0.301

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

NIC-BIO-2722da07-1
0.300

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

DAR-DIA-03336633-12
0.299

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

SID-ELM-1f105489-6
0.294

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

NIC-BIO-2722da07-2
0.286

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

SID-ELM-1f105489-4
0.282

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

MAK-UNK-7264f48c-5
0.281

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

DAR-DIA-03336633-8
0.274

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

SAD-SAT-135344c3-7
0.272

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CN1CCN(C(=O)Cc2c[nH]c3ncc(CNC(=O)c4ccccc4)cc23)CC1

NIC-UNI-f08e2453-1
0.270

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

NIC-BIO-29f4a211-1
0.270

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.266

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

JOH-IMS-cc7b4c67-1
0.266

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.266

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

SAD-SAT-2fd372d1-7
0.266

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

MAT-POS-b5746674-99
0.265

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

SID-ELM-1f105489-7
0.264

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

MAK-UNK-10572812-15
0.264

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O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.263

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

NIC-BIO-25446079-3
0.261

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

MAR-TRE-be9ff7d2-21
0.261

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CCC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-29f4a211-2
0.261

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

NIC-BIO-ec630548-1
0.261

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

SWA-SYN-6423ea73-1
0.260

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

SWA-SYN-d2e6fa14-1
0.260

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O=C(Cc1c[nH]c2ncccc12)N1CCS(=O)(=O)CC1

IND-SYN-3aa4e743-1
0.259

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O=C(Cc1c[nH]c2ncccc12)N1CCS(=O)(=O)CC1

IND-SYN-6c8299e8-5
0.259

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O=C(Cn1cccn1)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-d2e6fa14-3
0.259

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O=C(Cn1cccn1)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-6423ea73-3
0.259

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

NIC-BIO-ec630548-2
0.258

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CN1CCN(C(=O)Cc2c[nH]c3ncc(CNC(=O)NC4CCCCC4)cc23)CC1

NIC-UNI-f08e2453-2
0.257

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

NIC-BIO-ec630548-4
0.255

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

JAR-KUA-672ec752-14
0.253

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-2
0.253

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Cn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-36
0.253

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Cn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-45
0.253

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Cn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O

LON-WEI-4d77710c-45
0.253

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

NIC-BIO-ec630548-3
0.253

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

ANU-UNK-2781581f-1
0.250

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

RED-SAT-26a928c9-1
0.250

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O=C(Cc1c[nH]c2ncccc12)N1CCC(N2CCCS2(=O)=O)CC1

SWA-SYN-d2e6fa14-9
0.250

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O=C(Cc1c[nH]c2ncccc12)N1CCC(N2CCCS2(=O)=O)CC1

SWA-SYN-6423ea73-10
0.250

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CNC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-4
0.250

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

MAK-UNK-10572812-14
0.248

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CN1CCN(C(=O)COc2ccc(-c3ccoc3C(=O)N3CCN(C(=O)CCl)CC3)cc2)CC1

RAF-UNK-9885c2f5-2
0.247

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

MAR-TRE-9c797165-52
0.247

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

BAR-COM-4e090d3a-24
0.245

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

MAR-TRE-3159af1a-19
0.245

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O=C(O)C1CN(C(=O)Cc2c[nH]c3ncccc23)CCO1

MAR-TRE-3159af1a-90
0.245

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

MAK-UNK-10572812-3
0.243

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CC(=O)OCC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-96ee2ca4-1
0.242

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O=C(Cc1c[nH]c2ncccc12)N1CCN2CCC2C1

SAD-SAT-f25ee457-5
0.242

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

MAR-TRE-3159af1a-36
0.242

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

MAR-TRE-3159af1a-43
0.242

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NC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-2
0.241

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

JOH-IMS-62aeb97d-3
0.241

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

MAR-TRE-d0525fbf-97
0.240

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

MAR-TRE-67513f76-5
0.239

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NC1(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CC1

MAR-TRE-3159af1a-65
0.239

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CN1CCN(C(=O)Cc2c[nH]c3ncc(C(=O)NCCc4c[nH]c5ccc(F)cc45)cc23)CC1

MAK-UNK-10572812-16
0.239

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O=C(Nc1cccnc1)Nc1c[nH]c2ncccc12

TAM-UNI-c140e31a-19
0.238

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

GAB-FRA-261eb2a6-1
0.238

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(N2CCC(O)CC2)C1

SAD-SAT-f25ee457-10
0.238

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(Cc2ccccc2)C1

NIC-BIO-f814dd3d-1
0.238

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

MAR-TRE-3159af1a-35
0.237

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O=C(Cc1c[nH]c2ncccc12)N1CCN(C(=O)NCCc2c[nH]c3ccc(F)cc23)CC1

MAK-UNK-10572812-9
0.236

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CN1CCN(C(=O)CN2CCNCC2)CC1

MAK-UNK-b1917cc8-3
0.236

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CC(NCc1c[nH]c2nccnc12)c1cc(F)ccc1N1CCC(O)CC1

RED-RED-10c9212c-52
0.235

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

MAR-TRE-3159af1a-67
0.234

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(COC(=O)c2ccccc2)C1

NIC-BIO-96ee2ca4-2
0.234

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O=C(Nc1cccnc1)Nc1cccc(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)c1

MAK-UNK-de8f6d00-2
0.234

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CN1CCN(C(=O)CCN2CCNCC2)CC1

MAK-UNK-b1917cc8-2
0.233

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-03406596-7
0.233

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-2
0.233

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-1
0.233

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Cc1nn(C)c(C)c1C1CCCN1C(=O)c1c[nH]c2ncccc12

COM-UCB-1ef4e90e-19
0.232

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CN1CCN(C(=O)Cc2c[nH]c3nc(C(=O)NCCc4c[nH]c5ccc(F)cc45)ccc23)CC1

MAK-UNK-10572812-17
0.232

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Discussion:

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