Molecule Details

AVI-UNI-a66764d4-2 View Submission
O=C(CCl)NC1=Nc2cc(C(=O)O)ccc2Sc2ccc(Cl)cc21
Molecular Properties
SMILES:
O=C(CCl)NC1=Nc2cc(C(=O)O)ccc2Sc2ccc(Cl)cc21
MW: 381.24
Fraction sp3: 0.06
HBA: 4
HBD: 2
Rotatable Bonds: 2
TPSA: 78.76
cLogP: 3.9361
Covalent Warhead: ✔️
Covalent Fragment: ✔️

CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10

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O=C(CCl)NC1=Nc2ccccc2Sc2ccc(Cl)cc21

AVI-UNI-a66764d4-1
0.643

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NC(=O)c1ccc2c(c1)Sc1ccc(Cl)cc1C(NC(=O)CCl)=N2

AVI-UNI-a66764d4-3
0.600

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O=C(O)c1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAK-UNK-8be7dca9-9
0.269

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O=C(CCl)NC1CCCc2ccc(Cl)cc21

IND-SYN-6c8299e8-10
0.262

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(=O)O)ccc12

MAT-POS-90fd5f68-38
0.260

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O=C(Cc1cccc(Cl)c1)NC1=NC(=O)c2ccccc21

RUB-POS-1325a9ea-22
0.244

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O=C(O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAK-UNK-8be7dca9-7
0.243

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O=C(CCl)NC1CCOc2ccc(Cl)cc21

IND-SYN-6c8299e8-6
0.239

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CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10
0.237

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.236

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(C(=O)O)cc12

MAT-POS-90fd5f68-37
0.235

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N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(C(=O)NC5COC5)ccc34)C2)CC1

EDJ-MED-378a25ea-31
0.231

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CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1C

MAR-TRE-6a44bbf2-93
0.229

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(=O)NC3CC3)ccc12

MAT-POS-90fd5f68-8
0.229

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O=C(CCl)Nc1ccc(C(=O)Oc2cccc(N3CCCC3=O)c2)cc1

MAK-UNK-1e8f9e3c-6
0.228

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.227

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.227

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O=C(CCl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1

MAR-TRE-6a44bbf2-89
0.226

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CNC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-2
0.225

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.225

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O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)C1CCOc2ccc(Cl)cc21

MAK-UNK-8be7dca9-1
0.225

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O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-8d4e5055-1
0.225

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N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(C(=O)NC5CC5)ccc34)C2)CC1

EDJ-MED-378a25ea-17
0.225

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N#Cc1ccsc1NC(=O)CCCOc1ccc(Cl)cc1Cl

MAR-TRE-6c5ef77a-43
0.224

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O=C(CCl)Nc1nc(=O)n(Cc2cccc(Cl)c2)cc1-c1cccnc1

MED-COV-4280ac29-3
0.223

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Cc1cnsc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-158bee2a-7
0.222

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CNC(=O)c1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-378a25ea-1
0.222

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O=C(Cc1cccc(Cl)c1)Nc1nncs1

NAU-LAT-e1818702-10
0.221

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O=C(Cc1cccc(Cl)c1)Nc1nncs1

JAN-GHE-5a013bed-7
0.221

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O=C(Nc1cnccc1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-7
0.220

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O=C(Nc1cnc2[nH]cccc1-2)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-b1b30a00-8
0.220

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Cc1cnsc1NC(=O)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-158bee2a-11
0.220

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O=C(CCl)Nc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1

MAK-UNK-1e8f9e3c-5
0.220

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O=C(CCl)Nc1cccc(C(=O)N2CCSCC2)c1

AAR-POS-d2a4d1df-38
0.220

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O=C(CCl)NCC(=O)Nc1ccc(F)c(F)c1

MAR-TRE-6a44bbf2-16
0.220

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O=C(CCl)Nc1ccc2c(c1)OCCO2

MAR-TRE-6a44bbf2-74
0.220

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

ALP-POS-0c2c77e1-1
0.219

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

MAT-POS-bb423b95-3
0.219

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O=C(CCl)Nc1ccc2c(c1)OC1(CCCC1)O2

MAR-TRE-6a44bbf2-84
0.218

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O=C(Cc1cccc(Cl)c1)Nc1ncns1

PET-UNK-158bee2a-4
0.218

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O=C(Nc1cncc2c1CCNC2)C1CCOc2ccc(Cl)cc21

NAU-LAT-b7d8c353-2
0.218

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20
0.218

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O=C(O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-79
0.217

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

JOH-UNI-abfda500-4
0.217

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CC(NC(=O)CCl)c1cc(Cl)ccc1O

DAV-CRI-3edb475e-3
0.217

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O=C(CCl)Nc1cnc(C2CC2)nc1

YOI-UNK-4c10088f-1
0.215

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

MAK-UNK-6ca90168-15
0.214

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O=C(CCl)Nc1ccc2c(c1)OCCCO2

MAR-TRE-6a44bbf2-17
0.214

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl

AHN-SAT-de2502ba-19
0.213

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Cc1cnsc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-158bee2a-3
0.213

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Cn1nnc(NC(=O)Cc2cccc(Cl)c2)n1

VLA-UNK-411a133b-1
0.213

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O=C(O)c1ccc(F)c(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-42
0.213

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O=C(CCl)Nc1ccc2c(c1)OC1(CCCCC1)O2

MAR-TRE-6a44bbf2-35
0.213

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N#Cc1cc(NC(=O)CCl)cc(C(=O)N2CCSCC2)c1

MAK-UNK-987948f6-7
0.213

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CNC(=O)C(C)(C)N1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-41558c53-1
0.212

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O=C(Nc1cc(Cl)nc2ccccc12)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-14
0.212

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O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)[C@@H]1COc2ccc(Cl)cc21

ERI-UCB-b3e6b0c2-14
0.212

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O=C(CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O)NCCO

EDG-MED-e300b289-1
0.212

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

SAD-SAT-581007d4-5
0.212

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

VLA-UCB-53bdeed6-3
0.212

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O=C(Nc1cnccc1CO)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-7
0.212

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O=C(Nc1cncc2nc[nH]c12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-fb4b7746-2
0.211

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O=C(Nc1cn[nH]c1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

VLA-UCB-50c39ae8-13
0.211

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O=C(Nc1cn[nH]c1-c1ccccc1)[C@H]1CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-20
0.211

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Cc1ccncc1CC(=O)Nc1cc(Cl)cc(C(=O)O)c1

NAU-LAT-3f5f3993-8
0.211

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

DAN-LON-a5fc619e-7
0.210

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CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-3
0.210

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O=C(CCl)N1CCN(C(=O)c2ccc(Cl)cc2)CC1

DRR-IMP-db50bf6e-3
0.210

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N#Cc1nccc(NC(=O)CCl)n1

MAK-UNK-72659d64-1
0.210

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O=C(CN1CCOc2ccc(Cl)cc21)Nc1nncn1C1CC1

JAG-UCB-c61058a9-12
0.210

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O=C(Cc1cccc(Cl)c1)Nc1ccns1

PET-UNK-158bee2a-2
0.209

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O=C(Cc1cccc(Cl)c1)Nc1cnns1

JAN-GHE-5a013bed-6
0.209

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.209

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O=C(Nc1cncc2c1CNCC2)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-10
0.209

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O=C(Nc1cncc2c1CNCC2)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-8
0.209

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CNC1CCc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc21

MAT-POS-a2421bb6-2
0.209

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl

AHN-SAT-de2502ba-18
0.209

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl

AHN-SAT-de2502ba-17
0.209

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O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc2C1

ROB-UNI-daaf9793-4
0.208

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NC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-1
0.208

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Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

SAD-SAT-65574d3f-4
0.208

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Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-48
0.208

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N#Cc1nc(NC(=O)CCl)cc(NC(=O)CCl)n1

MAK-UNK-72659d64-10
0.208

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.208

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O=C(Nc1cncc2cc(Cl)ccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

BEN-DND-f06bfa8e-5
0.208

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O=C(Nc1cncc2cc(Cl)ccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-b7309adf-2
0.208

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O=C(CCl)NC(CO)c1cccc(Cl)c1

DAV-CRI-3edb475e-4
0.207

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O=C(CCl)Nc1cc2c(cc1Br)OCCO2

MAR-TRE-6a44bbf2-51
0.207

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O=C(Nc1cncc2sc(CO)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-8040981b-1
0.207

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O=C(O)c1ccc(-c2ccc3cc(O)ccc3n2)c(Cl)c1

MAR-UCB-195bc32d-56
0.207

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O=C(Cc1cccc(Cl)c1)NC1CCCNC1=O

MIC-UNK-4c7b8ba7-1
0.207

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O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cccc(F)c12

EDJ-MED-c8e7a002-13
0.206

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O=C(Cc1cccc(Cl)c1)Nc1nncn1-c1ccccc1

NAU-LAT-e1818702-8
0.206

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Cc1ncc(NC(=O)Cc2cccc(Cl)c2)n1-c1ccccc1

BEN-DND-1e24cf73-3
0.206

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CCCc1cc(NC(=O)CCl)cc(C(=O)N2CCSCC2)c1

MAK-UNK-987948f6-6
0.206

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CC(=O)Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-4
0.206

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O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-1
0.206

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O=C(Nc1cncc2cnccc12)C1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-3
0.206

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O=C(Nc1cncc2cnccc12)[C@H]1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-2
0.206

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O=C(Nc1cncc2ccccc12)C1CCSc2ccc(Cl)cc21

MAT-POS-78e1d523-1
0.206

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Discussion:

Contributor: Avinash Punekar, University of Dundee - Wed, 01 Apr 2020 22:24:15 +0000