Molecule Details

JOH-UNI-f0df842c-4 View Submission
Clc1cncc2nc(-c3cccc4[nH]ccc34)oc12
Molecular Properties
SMILES:
Clc1cncc2nc(-c3cccc4[nH]ccc34)oc12
MW: 269.04
Fraction sp3: 0.0
HBA: 3
HBD: 1
Rotatable Bonds: 1
TPSA: 54.71
cLogP: 4.02
Covalent Warhead: ✗
Covalent Fragment: ✗

CN(C(=O)c1cccc2[nH]ccc12)c1cncc(Cl)c1

NAU-LAT-356bd3c2-3
0.321

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OB(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-3
0.313

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O=C(Nc1cncc(Cl)c1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-2
0.298

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O[Si](O)(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-0304dea8-4
0.294

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O=C(c1cccc2[nH]ccc12)C(c1cncc(Cl)c1)C(F)(F)F

JOH-UNI-7a6e29a5-5
0.292

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[O-][S+](Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-2
0.291

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12

ALP-POS-c59291d4-5
0.291

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-1
0.291

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Clc1cncc(CCc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-7
0.289

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O=C(c1cccc2[nH]ccc12)C(F)c1cncc(Cl)c1

JOH-UNI-0304dea8-2
0.287

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Clc1cncc(OCc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-2
0.286

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Clc1cncc(OCc2cccc3[nH]ccc23)c1

RYA-MOD-343ecd80-1
0.286

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Clc1cncc(COc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-3
0.286

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O=C(c1cccc2[nH]ccc12)C(F)(F)c1cncc(Cl)c1

JOH-UNI-0304dea8-1
0.284

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O=C(Oc1cnc(Cl)s1)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-2
0.279

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O=C(Nc1cccc2[nH]ccc12)c1cncc(Cl)c1

GIA-UNK-b9c616ea-4
0.279

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OC(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-1
0.279

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[O-][S+](Nc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-4
0.276

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O=P(O)(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-0304dea8-3
0.273

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CN(C(=O)c1cncc(Cl)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-5
0.270

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O=C(Oc1cncc2ccccc12)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-7
0.264

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O=C(Oc1cncc(C(F)(F)F)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-1
0.261

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O=C(Oc1cncc(F)c1)c1cccc2[nH]ccc12

JON-UIO-56032f80-3
0.258

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O=C1N=Cc2c(Cl)cc(Oc3cccc4[nH]ccc34)cc21

RYA-MOD-343ecd80-8
0.258

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N=C(N)c1cncc(OC(=O)c2cccc3[nH]ccc23)c1

JON-UIO-56032f80-6
0.258

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O=C(Oc1cnnc(Cl)c1)c1cccc2[nH]ccc12

RYA-MOD-343ecd80-2
0.256

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O=C(Oc1cc(Cl)cc2[nH]ncc12)c1cccc2[nH]ccc12

RYA-MOD-343ecd80-3
0.255

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccc3[nH]ccc23)c1

MED-UNK-28939ac5-12
0.255

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O=C(Oc1scnc1Cl)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-5
0.250

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O=C(Oc1cc(Cl)cnc1C(F)F)c1cccc2[nH]ccc12

JOH-UNI-f0df842c-1
0.245

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Clc1cc(OCc2cccc3[nH]ccc23)c2cn[nH]c2c1

RYA-MOD-343ecd80-4
0.245

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Clc1cc(Oc2cccc3[nH]ccc23)cc2occc12

RYA-MOD-343ecd80-7
0.244

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O=C(Oc1cc(F)cc(Cl)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-6
0.244

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O=C(Oc1cncc(C(C(=O)O)C(=O)O)c1)c1cccc2[nH]ccc12

LUK-UNK-17c446f9-1
0.242

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Cc1nc(C)c(OC(=O)c2cccc3[nH]ccc23)s1

JOH-UNI-6fc75a7c-4
0.239

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Cc1ccncc1NC(=O)CC(C)(C)NC(=O)c1cccc2[nH]ccc12

GAB-REV-70cc3ca5-6
0.235

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O=C(Oc1nncn1C1CC1)c1cccc2[nH]ccc12

MIC-UNK-221d8b72-1
0.234

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O=C(Nc1ncnn1C1CC1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-8
0.234

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O=C(Oc1nccs1)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-1
0.227

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O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]ccc12

JIN-POS-6dc588a4-12
0.226

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Cc1ncsc1OC(=O)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-3
0.225

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O=C(Oc1cncc(Cl)c1)c1cc(Cl)cc2[nH]ccc12

RYA-UNI-da6d17ea-1
0.222

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C[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2cncc3[nH]ccc23)n1

LON-WEI-1908424e-4
0.216

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]ccc12

SID-ELM-8b394441-21
0.215

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O=C(NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1cc(Cl)cc2[nH]ccc12

RYA-UNI-6f4cba40-1
0.213

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2[nH]ccc12

SID-ELM-8b394441-10
0.209

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O=C(CC1CCCCC1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-1
0.207

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O=C(Nc1ccccc1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-8
0.202

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FC(F)(F)c1nnc2n1CCN(Cc1cccc3[nH]ccc13)C2

RYA-MOD-343ecd80-6
0.202

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Clc1nc2ccccc2cc1-c1nc2ccccc2o1

DRV-DNY-5c7d8ee8-3
0.198

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O=C(CCl)N1CCN(c2c(F)cc(N(c3cncnc3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-39
0.196

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COc1cc(-c2nccn2Cc2cccc3[nH]ccc23)cc2c1OCO2

MAT-POS-ea426761-71
0.194

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O=C(CCl)N1CCN(c2c(F)cc(Nc3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-10
0.192

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)c3cccnc3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-65
0.192

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ccc12

SID-ELM-b654bfa2-11
0.189

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CO[C@@]1(C(=O)Nc2cncc3[nH]ccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-31
0.189

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NC(=O)c1ccc2[nH]ccc2c1C(=O)Oc1cncc(F)c1

JON-UIO-56032f80-7
0.188

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Nc1cncc2cccc(Cl)c12

EDJ-MED-305b0cb7-4
0.187

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Cc3ccccc3F)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-53
0.186

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Cc1ccn2c(-c3cccc4[nH]ncc34)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-15
0.186

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CN(C)c1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cn1

PET-UNK-7279c968-7
0.186

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CC(N)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-e9e99895-1
0.186

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CC(N)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-fce787c2-7
0.186

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O=C(On1nnc2ccccc21)c1ccc2[nH]ccc2c1

MAD-UNK-2d4faae7-1
0.186

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Clc1nc2ccccc2cc1-c1nc2cc(Br)ccc2o1

DRV-DNY-5c7d8ee8-4
0.185

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O=c1[nH]cc(-c2cccc(Cl)c2)c(=O)n1-c1cncc2ccccc12

PET-UNK-e8933450-1
0.184

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Cc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)nc1

NIM-UNI-310206f0-61
0.183

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Clc1ccc2nc(Cl)c(-c3nc4cc(Br)ccc4o3)cc2c1

DRV-DNY-5c7d8ee8-6
0.183

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O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]ccc12

SID-ELM-b654bfa2-17
0.183

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COCC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-60
0.183

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Nc3ccncc3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-50
0.182

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Cc1cc(C(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)no1

NIM-UNI-310206f0-64
0.182

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C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccno2)C1

RED-RED-10c9212c-23
0.182

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O=C(CCl)N1CCN(c2c(F)cc(N(c3cccc4[nH]ccc34)S(=O)(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-62
0.180

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O=C(Nc1cccc2cc[nH]c12)c1cccc2[nH]c(=O)oc12

WIL-UNI-d4749f31-38
0.180

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CC(C)C(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-57
0.179

View
COc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)cc1

NIM-UNI-310206f0-33
0.178

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Clc1nc2ccc(Br)cc2cc1-c1nc2cc(Br)ccc2o1

DRV-DNY-5c7d8ee8-7
0.178

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-91acba05-1
0.178

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O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-865c3497-2
0.178

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O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-865c3497-1
0.178

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-22e8b45a-1
0.178

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

ROB-UNI-322e8f70-3
0.178

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O=C(COc1cncc(Cl)c1)c1cc(C(=O)C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-cb2a69e8-1
0.177

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Cc1noc(C)c1NC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-59
0.177

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c1ccc2[nH]ccc2c1

KTA-UNK-dac325de-2
0.176

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O=C(NC(C(=O)O)c1c(Cl)cccc1Cl)c1cncnc1

MAR-TRE-799db12b-95
0.174

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O=C(Oc1cncc(Cl)c1)c1cc(C(=O)C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-96aa4547-1
0.174

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CSc1ncc(Cl)c(C(=O)Nc2cccc3ccccc23)n1

UNK-UNK-2ede4078-59
0.173

View
O=C(Nc1cncc2ccccc12)C1CNc2cc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-4
0.173

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O=C(Nc1cncc2ccccc12)N(Cc1c[nH]nn1)c1cccc(Cl)c1

MIC-UNK-bcd487e9-7
0.173

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O=C(COc1cncc(Cl)c1)c1cc(C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-fde3583d-1
0.172

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O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1

OLE-CAR-5b17bec5-5
0.172

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Cc1c(CC(=O)Nc2cccnc2)c(=O)oc2cc(O)c(Cl)cc12

MAR-TRE-b77b7921-39
0.171

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O=C(Cc1cc(Cl)cc2cc[nH]c12)Nc1cncc2ccccc12

NAU-LAT-30527ac5-1
0.171

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NCc3cccc(F)c3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-66
0.171

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O=C(Cc1cccc(Cl)c1)Nc1cncc(Cl)c1Cl

JAN-GHE-5a013bed-10
0.170

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ncc12

NAU-LAT-356bd3c2-10
0.170

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COCCNc1oc(-c2ccccc2Cl)nc1C#N

MAR-TRE-a3327163-87
0.170

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COc1cc(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2n1

MAT-POS-89e65850-3
0.170

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Discussion:

Contributor: John Spencer, Uni of Sussex - Sat, 25 Jul 2020 13:35:45 +0000