Molecule Details

HAR-NEW-972ef1cc-1 View Submission
NCC1CCc2[nH]c(C3CCCN(C(=O)CCl)C3)cc2C1
Molecular Properties
SMILES:
NCC1CCc2[nH]c(C3CCCN(C(=O)CCl)C3)cc2C1
MW: 309.841
Fraction sp3: 0.69
HBA: 2
HBD: 2
Rotatable Bonds: 3
TPSA: 62.12
cLogP: 2.0231
Covalent Warhead: ✔️
Covalent Fragment: ✔️

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

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O=C(CCl)N1CCOC(c2ccc(F)cc2)C1

AAR-POS-d2a4d1df-33

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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NCC1CCc2nc(C3CCCN(C(=O)CCl)C3)sc2C1

HAR-NEW-972ef1cc-2
0.425

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O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1

IND-SYN-6c8299e8-1
0.352

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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.333

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

SEL-UNI-49ab05bd-4
0.330

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N#Cc1cccc(CCc2ccnc(C3CCCN(C(=O)CCl)C3)c2)c1

WAR-XCH-bdd24732-19
0.324

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NC(=O)C1CCCN(C(=O)CCl)C1

SAD-SAT-65574d3f-6
0.320

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
0.319

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

TAT-ENA-80bfd3e5-13
0.319

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NS(=O)(=O)CCc1cccc2sc(C3CCCN(C(=O)CCl)C3)nc12

SEA-TRI-f744d433-1
0.288

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NS(=O)(=O)c1ccc2c(c1)N(CCCCC1CCCN(C(=O)CCl)C1)CCC2

PAU-UNI-f4334617-1
0.284

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Cn1ccc2cccc(CCc3ccnc(C4CCCN(C(=O)CCl)C4)c3)c21

WAR-XCH-bdd24732-20
0.283

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O=C(CCl)N1CCCC(c2nc(-c3cccnc3)nc3ccccc23)C1

WAR-XCH-bdd24732-16
0.283

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O=C(CCl)N1CCCC(n2cc(-c3ccc(Cl)cc3)nn2)C1

STE-KUL-2e0d2e88-5
0.278

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NC(=O)C1CCCN1c1ccccc1N1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-3
0.266

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C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)CN1C=C(N)C=NC1

SEL-UNI-49ab05bd-7
0.264

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N#CC1CCN(C(=O)CCl)C1

SAD-SAT-edc8a235-7
0.263

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O=C(CCl)N1CC[C@H](C(=O)N2CCCCC2)[C@@H](CCc2ccccc2)C1

PAU-WEI-c6d65c11-1
0.263

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O=C(CCl)N1CCCC(n2cc(COCc3ccccc3)nn2)C1

STE-KUL-2e0d2e88-6
0.260

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAK-UNK-750cfbcc-3
0.256

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAR-TRE-6a44bbf2-79
0.256

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O=C(CCl)N1CCCC(n2cc(-c3ccccc3)nn2)C1

STE-KUL-2e0d2e88-4
0.255

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O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N1CCCC(c2ccn[nH]2)C1

BEN-BAS-2a1e3b25-1
0.252

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CO[C@H]1CN(C(=O)CCl)CCN1Cc1cc(Cl)cc(Cl)c1

PAT-MCD-fb0933e5-1
0.250

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

AAR-POS-0daf6b7e-9
0.250

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O=C(CCl)N1CCN2C(CCCC2c2cccc(F)c2)C1

JON-MCD-47e58de1-1
0.250

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CC(=O)N1CCN(C(=O)CCl)C[C@@H]1CC(N)=O

DAN-PUR-3907f623-1
0.250

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O=C(CCl)N1CCCC1

MAK-UNK-4b073b5c-16
0.250

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O=C(CCl)N1CCC(C(=O)N2CCCCCC2)CC1

MAK-UNK-750cfbcc-5
0.250

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

VIR-GIT-7b3d3065-2
0.250

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O=C(CCl)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-5
0.247

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NC(=O)C1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-1
0.247

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C=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cnccc1C

PAU-UNI-b6a619a1-1
0.246

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O=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cccnc1

PAU-UNI-b33c5197-1
0.246

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Cc1cc(Cl)cc(CC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-8
0.244

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O=C(CCl)N1CCCCC1

SAD-SAT-d8079f6f-3
0.243

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O=C(CCl)N1CCCCCC1

SAD-SAT-d8079f6f-5
0.243

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O=C(CCl)N1CCC1

MAK-UNK-95198336-3
0.242

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CN1CCN(C(=O)c2ccc3c(c2)CCN(C(=O)CCl)C3)CC1

ALE-SYG-bac15da4-2
0.242

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NCC1CCc2nc(C3CC4CC3N(C(=O)CCl)C4)sc2C1

MAK-UNK-90d0606b-5
0.240

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O=C(CCl)N1CCCCCCC1

SAD-SAT-d8079f6f-6
0.239

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O=C(CCl)N1CCN2CN(c3cc(Cl)cc(Cl)c3)CC2C1

HYO-UNK-1819783d-1
0.239

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N#Cc1cccc(NC2CCN(C(=O)CCl)C2)c1

TAT-ENA-80bfd3e5-10
0.237

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NCCNC(=O)C1CCCN(C(=O)Cc2c[nH]c3ncccc23)C1

MAR-TRE-3159af1a-70
0.236

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

GIA-UNK-a79af1bc-1
0.236

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O=C(c1ccc(N2CCCC2)nc1)N1CCCC(c2ccn[nH]2)C1

RED-RED-10c9212c-40
0.235

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O=C(Nc1cccc(C2=NN=C3CCCCC32)c1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-6
0.234

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O=C(CCl)N1CCO[C@@H](c2ccc(F)cc2)C1

MAR-TRE-6a44bbf2-39
0.233

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O=C(CCl)N1CCOC(c2ccc(F)cc2)C1

AAR-POS-d2a4d1df-33
0.233

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NS(=O)(=O)c1ccc2c(c1)CN(CC1CCN(C(=O)CCl)CC1)CC2

STU-CHA-83dacf15-1
0.233

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C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)C(Cc1ccc(O)cc1)NC(C)=O

SEL-UNI-49ab05bd-6
0.233

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1C(=O)c1cccc(Cl)c1

SAD-SAT-c989feaa-10
0.232

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NC(=O)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

SAD-SAT-c989feaa-5
0.232

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NC(=O)C1CCN(C(=O)CCl)CO1

MAK-UNK-704ed37c-16
0.231

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Cc1cc2c(cc1S(N)(=O)=O)CN(CC1CCN(C(=O)CCl)CC1)CC2

STU-CHA-09bcc2f6-1
0.231

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CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCN(C(=O)CCl)CC1

HAR-NEW-e34cb1ae-5
0.231

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O=C(CCl)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-11
0.231

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NC(=O)C1CCN(C(=O)CCl)CN1

MAK-UNK-704ed37c-14
0.231

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O=C(CCl)N1CCO[C@H](c2cc(F)cc3c2CC[C@@H]3Cc2cc(O)cc(F)c2)C1

BOG-INS-d6bb07dc-1
0.230

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Cc1ccc(-c2cn[nH]c2C2CCCN(C(=O)C3(Cn4ccnc4)CC3)C2)cc1

MAT-POS-ea426761-34
0.230

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C[C@H]1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAR-TRE-6a44bbf2-66
0.230

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CC1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAK-UNK-750cfbcc-4
0.230

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CS(=O)(=O)N1CCN(C(=O)CCl)CC1c1ccccc1

DUN-NEW-f8ce3686-22
0.228

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NCCC(CCl)C(=O)c1ccc2c(c1)[nH]c1cc(NC(=O)C3CCN(C(=O)CCl)CC3)ccc12

ASH-SAT-43770c7d-7
0.228

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O=C(CCl)N1CCC(N2CCN(C(=O)CCl)CC2)CC1

WAR-XCH-b0339bbe-18
0.228

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CC(=O)N1CCN(Cc2cc(Cl)c3c(c2)CC(S(N)(=O)=O)CC3)CC1

HEI-REL-0c990a45-5
0.228

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NS(=O)(=O)c1ccc2ccc(CC3CCN(C(=O)CCl)CC3)cc2c1

NIR-THE-0d6461ce-4
0.228

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Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(N)=O)c1

STU-CHA-0be58c98-1
0.228

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CCNc1ncc(C#N)cc1CC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-6
0.228

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

WAR-XCH-b0339bbe-3
0.228

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Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-1
0.227

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CC1(C)CN(C(=O)C2CCN(C(=O)CCl)CC2)CC1N

YOI-UNK-15f562e8-2
0.227

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O=C(CCl)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-32
0.227

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CC1CN(C(=O)CCl)CCN1C(F)(F)c1cccc(Cl)c1

MED-COV-4280ac29-38
0.227

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O=C(CCl)N1CCN2c3cc(F)ccc3SC2C1

SAD-SAT-bc31ec01-6
0.227

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O=C1CN(C(=O)CCl)CN1

SAD-SAT-edc8a235-10
0.227

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CC1Cc2ccc(S(N)(=O)=O)cc2CN1CC1CCN(C(=O)CCl)CC1

STU-CHA-7e77017b-1
0.226

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O=C(CCl)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1

PAU-UNI-8cdd41c7-1
0.226

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Cc1nc(C)c(CC(=O)N2CCCC(c3nnc4ccccn34)C2)c(=O)[nH]1

MAR-TRE-c8530538-82
0.226

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N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.226

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(F)c1

SAD-SAT-c989feaa-1
0.225

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NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl

SAD-SAT-5b1897b2-7
0.225

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NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl

MAR-TRE-6a44bbf2-33
0.225

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NS(=O)(=O)c1cc2c(cc1C(F)F)CCN(CC1CCN(C(=O)CCl)CC1)C2

STU-CHA-814c6126-1
0.224

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NC(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-750cfbcc-1
0.224

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N#CC1CCN(C(=O)CCl)CC1

MAK-UNK-6c8f5f75-1
0.224

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CC1CN(C(=O)CCl)CCN1Cc1ccc(Br)s1

JOH-UNI-27ac80fd-28
0.223

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O=C(c1ccc[nH]1)N1CC2CCCN(C(=O)CCl)C2C1

TIM-UNK-6bd61028-1
0.222

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NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-2
0.222

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O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)c3cncnc3)cc2F)CC1

NIM-UNI-310206f0-36
0.221

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O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC(c2cc(O)ccc2O)C1

AVI-UNI-70b60925-2
0.221

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O=C(CCl)N1CCN(C(c2cc(Cl)cc(Cl)c2)C2CCCCC2)CC1

GIA-UNK-4de5abb1-3
0.221

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CC(=O)OCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-10
0.221

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COc1cc(NC(=O)C2CCN(C(=O)CCl)CC2)cc(OC)c1OC

LON-WEI-120e5cf5-3
0.221

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O=C(CCl)N1CCN(c2c(F)cc(NCC3CC3)cc2F)CC1

NIM-UNI-310206f0-8
0.221

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O=C(CCl)N1CCN(c2cnccn2)CC1

SAD-SAT-5b1897b2-1
0.221

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O=C(CCl)N1CCN(c2cccc(Cl)c2)CC1

SAD-SAT-65574d3f-9
0.221

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O=C(CCl)N1CCN(Cc2c(Cl)cccc2Cl)CC1

DRR-IMP-38dce17f-1
0.221

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O=C(CCl)N1CCC(C(=O)N2CCCO2)CC1

MAK-UNK-704ed37c-2
0.221

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O=C(CCl)N1CCN(C(=O)N2CCCC2)CC1

MAK-UNK-704ed37c-10
0.221

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O=C(CCl)N1CCN(C(=O)C2CC2)CC1

SAD-SAT-5b1897b2-9
0.221

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Discussion:

Contributor: Harriet Stanway-Gordon, Newcastle University - Fri, 20 Mar 2020 10:32:14 +0000