Molecule Details

DAR-DIA-03336633-3 View Submission
O=C(Nc1cccc(Cl)c1)Nc1cnccc1CCNC(=O)NC1CCCCC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cccc(Cl)c1)Nc1cnccc1CCNC(=O)NC1CCCCC1
MW: 415.925
Fraction sp3: 0.38
HBA: 3
HBD: 4
Rotatable Bonds: 6
TPSA: 95.15
cLogP: 4.5534
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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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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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-1
0.750

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

HAN-NEW-5f56c3bc-3
0.750

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N#Cc1cccc(NC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)c1

DAR-DIA-03336633-4
0.744

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

PET-SGC-c429dc17-1
0.651

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

CES-WAB-18e74d70-1
0.651

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O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-7
0.591

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O=C(CC1CCCCC1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-5
0.587

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CN1CCN(CC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)CC1

DAR-DIA-03336633-6
0.545

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CC(=O)Nc1cnccc1CCCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-15
0.527

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CC(=O)Nc1cnccc1Cc1ccc(CCNC(=O)NC2CCCCC2)c(-c2ccccc2Cl)c1

MAK-UNK-f2409524-36
0.505

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O=C(Cc1cnccc1CCNC(=O)NC1CCCCC1)Nc1ccccc1

DAR-DIA-03336633-2
0.490

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CC(=O)Nc1cnccc1Cc1ccc(CCNC(=O)NC2CCCCC2)c(NC(=O)CCc2ccccc2)c1

MAK-UNK-f2409524-35
0.483

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.460

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.460

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C=CC(=O)NCc1cnccc1CCNC(=O)NC1CCCCC1

LON-WEI-af038623-1
0.458

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

DAR-DIA-03336633-11
0.450

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O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12
0.425

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CC(=O)Nc1cnccc1CNC(=O)C(N)CNC(=O)NC1CCCCC1

MAK-UNK-f2409524-33
0.413

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CC(=O)Nc1cnccc1COC1CCCCC1CNC(=O)NC1CCCCC1

MAK-UNK-f2409524-32
0.411

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.407

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.407

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.407

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.407

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CC(=O)Nc1cnccc1CNC(=O)C(NC(C)=O)NC(=O)NC1CCCCC1

MAK-UNK-f2409524-31
0.404

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CC(=O)Nc1cnccc1CN1CC(=O)C(CNC(=O)NC2CCCCC2)C1

MAK-UNK-f2409524-34
0.400

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CC(=O)Nc1cnccc1C(C)NCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-18
0.392

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.386

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CC(=O)Nc1cnccc1CCC/C=C(\C)NC1CCCCC1

MAK-UNK-f2409524-27
0.386

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Cc1c(N)cncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-9
0.383

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CC(=O)Nc1cnccc1CCC/N=C(\N)NC1CCCCC1

MAK-UNK-f2409524-2
0.379

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.378

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.378

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Nc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

DAR-DIA-23aa0b97-13
0.378

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CC(=O)Nc1cnccc1Oc1ccccc1NCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-16
0.373

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NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)C(c4cnccc4CCNC(=O)NC4CCCCC4)C3)c2c1

NIM-UNI-363644a0-2
0.370

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CCN/C=C1/C(=O)C(c2ccncc2NC(C)=O)=NC=C1CCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-17
0.370

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O=C(Nc1cnccc1CO)C(O)C1CCCCC1

CHA-KIN-ceadbd93-3
0.362

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O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)NC1CCCCC1

AAR-UNI-c25c2f1e-3
0.360

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O=C(Nc1cccc(O)c1)Nc1cnccc1CC1CCNC(=O)N1

HAR-NEW-ca1d46ce-2
0.358

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CC(=O)Nc1cnccc1CCC/C=C/NC1CCCCC1

MAK-UNK-f2409524-26
0.356

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O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-46
0.344

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O=C(Nc1ccccc1)Nc1cnccc1Cc1ccccc1

WIL-UNI-5578df48-11
0.344

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CC(=O)Nc1cnccc1CCC/N=C/NC1CCCCC1

MAK-UNK-f2409524-1
0.343

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1O

ALP-POS-95b75b4d-6
0.337

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

JAN-LUN-3e0f9c09-1
0.337

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

JAN-LUN-8953ce76-6
0.337

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

MAK-UNK-f2409524-28
0.336

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C=CC(=O)COc1cccc(NC(=O)Nc2cnccc2CC2CCNC(=O)N2)c1

HAR-NEW-ca1d46ce-1
0.331

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

DAR-DIA-03336633-9
0.330

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O=C(Nc1cccc(Cl)c1)[C@@]1(c2cccnc2)CO1

BEN-DND-61647d40-19
0.330

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CC(=O)Nc1cnccc1CC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-1
0.327

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CC(=O)Nc1cnccc1CC(COC=O)OC(=O)NC1CCCCC1

MAK-UNK-f2409524-21
0.327

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.327

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O=C(Nc1cccc(Cl)c1)Nc1nccc2[nH]ncc12

JAG-UCB-cedd89ab-7
0.327

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.327

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CC(=O)Nc1cnccc1COCC(NC(=O)CN)C(=O)C(=O)NC1CCCCC1

MAK-UNK-f2409524-30
0.325

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Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-POS-136e7878-1
0.324

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O=C(CC1CCCCC1)Nc1cnccc1CO

CHA-KIN-ceadbd93-2
0.323

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O=C(Nc1cccnc1)N(CCC1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-12
0.321

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CC(=O)Nc1cnccc1Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-2
0.321

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Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.320

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Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.320

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CS(=O)(=O)NCC(CCC(CCNC(=O)NC1CCCCC1)c1ccncc1)c1ccccc1

PET-SGC-a9e9d4f4-1
0.319

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(Cl)c1

MAR-TRE-f5c2d31c-36
0.319

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CC(=O)Nc1cnccc1CCCn1cc(C2CCCCC2)nn1

MAK-UNK-f2409524-24
0.315

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CS(=O)(=O)NCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-4
0.315

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Cc1ncc(CCc2cccc(NC(=O)Nc3cccnc3)c2)[nH]1

BAR-COM-21d20d65-5
0.314

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O=C(NCCc1ccccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-8
0.313

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.312

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.312

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O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)N1CCOCC1

DAR-DIA-03336633-10
0.312

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O=C(CC1CCCCC1)Nc1cnccc1CNC(=O)NCO

CHA-KIN-ceadbd93-6
0.311

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CC(=O)Nc1cnccc1NC(C=O)NC(=O)NC1CCCCC1

MAK-UNK-f2409524-19
0.311

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CC(=O)Nc1cnccc1CCCN/C(=N\C1CCCCC1)SC1OCC(O)C1O

MAK-UNK-f2409524-29
0.311

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Cc1ccncc1NC(=O)Nc1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-6
0.311

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Cc1ccncc1NC(=O)Nc1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-8
0.311

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O=C(Nc1cccc(Cl)c1)Nc1ncnc2[nH]ncc12

JAG-UCB-cedd89ab-6
0.311

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O=C(Cc1c[nH]c2ncccc12)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-12
0.311

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CN(CCCNC(=O)NC1CCCCC1)Cc1cncnc1

MAK-UNK-f2409524-3
0.311

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O=C(Cc1cncc2ccncc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-16
0.311

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Cc1ccncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-24
0.310

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Cc1ccncc1NC(=O)C(CO)c1cccc(Cl)c1

EDG-MED-0da5ad92-5
0.307

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)(F)F

SAM-UNK-2684b532-12
0.307

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Cc1ccncc1NC(=O)C(F)(F)c1cccc(Cl)c1

JAN-GHE-83b26c96-23
0.307

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)(F)F

JIN-POS-6dc588a4-4
0.307

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CS(=O)(=O)NCCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-2
0.306

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.306

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CC1CC=C(Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1

WIL-UNI-5578df48-25
0.306

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Cc1ccncc1NC(=O)Nc1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-9
0.305

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CC(=O)Nc1cnccc1-c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-129dcd6f-2
0.305

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

DAR-DIA-03336633-8
0.304

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CC(=O)NCCc1ccncc1N(CC(=O)NC1CC1)C(=O)Nc1ccccc1

SIM-SYN-a98e6a07-4
0.302

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Cc1ccncc1NC(=O)Nc1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-5
0.301

View
O=C(Cc1cncc2cnccc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-15
0.301

View
O=C(Nc1cccnc1)Nc1cccc(Cc2ccccc2O)c1

WIL-UNI-5578df48-26
0.301

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Cc1ccncc1NC(=O)Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-4
0.301

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CC(CNC(=O)NC1CCCCC1)NC(=O)CCNc1cncnc1

MAK-UNK-f2409524-14
0.300

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C=C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

BEN-DND-61647d40-20
0.299

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Cc1c(N)cncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-7
0.299

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Cc1nc(NCCNC(=O)Nc2cccc(Cl)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-11
0.298

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Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Mon, 16 Mar 2020 17:58:14 +0000