Molecule Details

JAG-UCB-c61058a9-43 View Submission
O=C(Nc1cc(C2CC2)on1)N[C@@H]1CCOc2ccc(F)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cc(C2CC2)on1)N[C@@H]1CCOc2ccc(F)cc21
MW: 317.12
Fraction sp3: 0.38
HBA: 4
HBD: 2
Rotatable Bonds: 3
TPSA: 76.39
cLogP: 3.34
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1cccnc1Cl)NC1CCOc2ccc(F)cc21

BAR-COM-0f94fc3d-31
0.553

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O=C(NC1CCOc2ccc(F)cc21)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-8
0.462

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O=C(Nc1ncn(C2CC2)n1)N[C@@H]1CCOc2ccc(Br)cc21

JAG-UCB-c61058a9-26
0.375

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O=C(Nc1cnnn1C1CC1)N[C@@H]1CCOc2ccc(Br)cc21

JAG-UCB-c61058a9-30
0.371

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(F)cc21

ADA-UCB-dc2b944c-7
0.350

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(F)cc21

RAL-THA-05e671eb-4
0.350

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O=C(CCl)NC1CCOc2ccc(Cl)cc21

IND-SYN-6c8299e8-6
0.337

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CC(N)C(=O)NC1CCOc2ccc(Cl)cc21

MAK-UNK-919546f0-6
0.330

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O=C(NC1CCOc2ccc(Cl)cc21)c1cc[nH]c(=O)c1

ALP-POS-64a6e87e-1
0.323

View
O=C(NC1CCOc2ccc(Br)cc21)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-29
0.317

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O=C(N[C@H]1CCOc2ccc(Cl)cc21)c1nncn1C1CC1

EDG-MED-fe7487f8-15
0.316

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O=C(Nc1cncc2ccc(F)cc12)C1COc2ccc(F)cc21

ALF-EVA-ced740bd-3
0.313

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

NAU-LAT-64bf4c5d-5
0.298

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O=C(Nc1cncc2ccccc12)C1COc2ccc(F)cc21

ALF-EVA-ced740bd-4
0.297

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O=C(CCl)NC1CCOc2ccccc21

MAT-POS-162a9720-6
0.294

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O=C(NC1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

ALF-EVA-a24cc7ce-6
0.292

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O=C(c1ncoc1C1CC1)N1CCOc2cc(F)ccc2C1

JAG-UCB-c61058a9-10
0.290

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O=C(NC1CCOc2ccc(Cl)cc21)c1cc(=O)[nH]c2ccccc12

ALP-POS-bea7b391-1
0.290

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O=C1NC(C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-28398581-3
0.288

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O=C1CC(C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-64bf4c5d-3
0.284

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O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-696356e4-1
0.283

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O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-7
0.283

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O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-2
0.283

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O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-1
0.283

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O=C(NC1CCOc2ccc(Cl)cc21)n1[nH]c(=O)c2ccccc21

NAU-LAT-28398581-2
0.280

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O=C(Cc1cc(Cl)c(F)cc1F)NC1CCOc2cc(Cl)c(F)cc21

JUL-TUD-06b2044f-32
0.278

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O=C(Cc1c(F)cc(F)cc1F)NC1CCOc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-31
0.276

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

MAK-UNK-942dcb71-10
0.276

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COc1cccc2[nH]c(=O)cc(C(=O)NC3CCOc4ccc(Cl)cc43)c12

ALP-POS-bea7b391-2
0.274

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O=C(Nc1[nH]nc2cc(F)ccc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-9
0.271

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O=C(Nc1[nH]nc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-4
0.269

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O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-03fd2068-1
0.266

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

MAK-UNK-752736de-5
0.265

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O=C(Nc1cnc(F)c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-5
0.264

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O=C(Nc1n[nH]c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-18
0.264

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O=C(Nc1c(F)nc(F)c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-7
0.264

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

MAK-UNK-942dcb71-9
0.263

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NS(=O)(=O)c1cccc(NC(=O)NC2CCc3ccc(F)cc32)c1

WIL-UNI-1faa9b10-35
0.260

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O=C(Nc1cnoc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-7
0.260

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Cc1cc(O)ncc1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-8293a91a-1
0.260

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O=C(Nc1n[nH]c(C2CC2)n1)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-12
0.257

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O=C(Nc1cnccc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-9c7ec71b-2
0.257

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O=C(Nn1cncc1C1CC1)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-21
0.257

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O=C(Nc1cnccc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-e9694d2b-1
0.257

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COc1cc(OC)c2c(c1)OCCC2NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-62
0.255

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(C3CC3)cc21

DAR-DIA-6a508060-8
0.255

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O=C(Nc1oncc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-6
0.252

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O=C(Nc1ncn(C2CC2)n1)N[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-c61058a9-23
0.252

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O=C(Nc1nnc(C2CC2)s1)[C@@H]1CCOc2ccc(Cl)cc21

JOH-UNI-16fcdf60-1
0.252

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O=C(Nc1cncc2cc(F)cc(F)c12)C1CCOc2ccc(Cl)cc21

MIC-UNK-7574fcc6-2
0.250

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Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2cc(F)ccc12

ALP-POS-e2fddb0f-2
0.250

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Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2cc(F)ccc12

ALP-POS-79636100-1
0.250

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O=C(Nc1cnnn1C1CC1)N[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-c61058a9-29
0.250

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O=C(Nc1nn[nH]c1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

VLA-UCB-53bdeed6-2
0.250

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)ccc21

RAL-THA-05e671eb-13
0.250

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O=C(Nc1cnc(F)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-2
0.248

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O=C(Nc1cnnn1C1CC1)N1CCOc2ccc(F)cc2C1

JAG-UCB-c61058a9-24
0.248

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O=C(Nc1ccnc2ccncc12)C1COc2ccc(F)cc2C1

UNK-UNK-2ede4078-5
0.245

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O=C(Nc1cn[nH]c1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

VLA-UCB-53bdeed6-3
0.245

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O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(C3CC3)cc21

EDG-MED-fe7487f8-3
0.245

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O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-ec6d90b7-7
0.243

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O=C(Nc1cncc2ccc(F)cc12)C1CCOc2cc(F)c(Cl)cc21

MAT-POS-96f51285-5
0.243

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O=C(Nc1nc2ccc(F)cn2n1)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-3
0.243

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O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

EDJ-MED-611d11e7-6
0.243

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Cn1c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)nnc1C1CC1

JAG-UCB-c61058a9-2
0.243

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O=C(Nc1cnoc1C1CCC1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-11
0.243

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O=C(Nc1cncc2ccc(F)cc12)[C@@H]1COc2ccc(Cl)cc21

MAR-UCB-6ab2ec87-5
0.243

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Cc1ccc(CCC(=O)NC2CCOc3cc(Cl)c(Cl)cc32)cn1

JUL-TUD-06b2044f-140
0.243

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CCn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-3
0.243

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Cn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-1
0.243

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O=C1CCC(NC(=O)C2CCOc3ccc(Cl)cc32)C1

ALP-POS-8b8a49e1-3
0.242

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

MAR-TRE-92684b97-45
0.242

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CC(=O)Nc1cn2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2n1

EDJ-MED-e18764cb-1
0.241

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CC(=O)Nc1cn2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2n1

MAT-POS-af1eef35-1
0.241

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O=C(Nc1cncn2ccnc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-51d3200d-1
0.241

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O=C(Nc1cncn2ncnc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-51d3200d-2
0.241

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O=C(Nc1c(O)ncc2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-f51e3bbc-3
0.241

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(C(F)(F)F)cc21

RAL-THA-05e671eb-6
0.241

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NC(=O)c1cccc(NC(=O)NC2COc3ccc(F)cc3C2)c1

WIL-UNI-1faa9b10-36
0.240

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Cc1ccnc(O)c1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-a3f7f96a-2
0.240

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

NAU-LAT-b7d8c353-5
0.239

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C[C@H]1CCOc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

ALF-EVA-5b152d2f-6
0.239

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O=C(Nc1cncc2ccc(C(F)(F)F)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-8293a91a-3
0.239

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.239

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.239

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O=C(Nc1c(F)nc(F)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-6
0.239

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O=C(Nc1cncc2cnoc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b1ef24dc-5
0.239

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Nc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C1CC1

MAT-POS-afb6844f-4
0.239

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O=C(Nc1cncc2ccccc12)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-2
0.239

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-1
0.239

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O=C(Nc1cnnn1C1CC1)N[C@H]1CCCOc2cc(Cl)ccc21

JAG-UCB-c61058a9-25
0.239

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O=C(Nc1nccn1C1CC1)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-11
0.238

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CC(C)n1ncnc1NC(=O)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-16
0.238

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O=C(CCCC(=O)N1CCC(c2noc3ccc(F)cc23)CC1)Nc1nccs1

MAR-TRE-fd17a9b8-48
0.237

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CNCC(=O)NCC1CCOc2ccc(Cl)cc21

MAK-UNK-919546f0-7
0.237

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Br)cc21

MAT-POS-11b63608-1
0.236

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O=C(Nc1cncc2ccc(O)cc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-ba7e64f2-1
0.236

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Cc1ccc2c(c1)[C@H](C(=O)Nc1cncc3ccccc13)CCO2

ADA-UCB-dc2b944c-5
0.236

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Cc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-5
0.236

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O=C(Nc1cncc2ccc(O)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-4
0.236

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Discussion:

Contributor: Jag Heer, UCB - Thu, 25 Jun 2020 14:40:08 +0000