Molecule Details

JAR-IMP-dd656357-8 View Submission
CC1=CC=C(C(=O)N[C@H](CN2N=CC(O)C2=O)c2ccoc2)C1
Molecular Properties
SMILES:
CC1=CC=C(C(=O)N[C@H](CN2N=CC(O)C2=O)c2ccoc2)C1
MW: 315.12
Fraction sp3: 0.31
HBA: 5
HBD: 2
Rotatable Bonds: 5
TPSA: 95.14
cLogP: 0.9
Covalent Warhead: ✗
Covalent Fragment: ✗

Activated double bonds (2)

vinyl michael acceptor1

CC1=CC=C(C(=O)N[C@H](CN2N=CC(O)C2=O)c2cc(O)on2)C1

JAR-IMP-dd656357-1
0.602

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O=C(N[C@H](CN1N=CC(O)C1=O)C1=CNOC1)C1=CC=C(Cl)C1

JAR-IMP-dd656357-6
0.451

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NC(=O)CC[C@@H](CN1N=CC(O)C1=O)NC(=O)C1=CC=CC1

JAR-IMP-dd656357-9
0.378

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O=C(N[C@H](CN1N=CC(O)C1=O)c1cc(O)on1)c1ccccc1

JAR-IMP-dd656357-4
0.372

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O=C(N[C@H](CN1N=CC(O)C1=O)C1=CNOC1)C1=CCC(Cl)=C1

JAR-IMP-dd656357-3
0.368

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O=C(N[C@@H](CCC(F)F)CN1N=CC(O)C1=O)C1=CC=CSC1

JAR-IMP-dd656357-7
0.355

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Cc1ccc(C(=O)O[C@H](CN2N=CC(O)C2=O)C2=CNOC2)s1

JAR-IMP-dd656357-5
0.310

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O=C(NC[C@H](O)c1ccoc1)C(=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-89
0.237

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O=C(NCC[C@H](O)c1ccoc1)C(=O)Nc1cccnc1

MAR-TRE-9c797165-26
0.230

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O=C(CCc1c[nH]nn1)NC(Cn1cccn1)c1ccccc1

LON-WEI-8f408cad-6
0.219

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O=C(CCc1cnn[nH]1)NC(Cn1cccn1)c1ccccc1

BAR-COM-4e090d3a-30
0.219

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Cc1ccnn1CC(=O)NCC(NC(=O)C(C)C#N)c1ccccc1

BAR-COM-0f94fc3d-7
0.217

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O=C(Nn1nnc2ccccc21)C(Cc1ccoc1)c1ccc(N2CCCCC2=O)cc1

ALP-POS-8ed8d9ec-8
0.215

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CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccoc1

NJA-MAN-b8640440-4
0.208

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Cc1cn2cc(NC(=O)CC[C@H]3CCNC3)ccc2n1

MAR-TRE-3e4e6814-88
0.206

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CC(NC(=O)NC(Cc1nccn1C)c1ccccc1)c1ncco1

BAR-COM-4e090d3a-28
0.206

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O=C(CCN1C(=O)C2C3CCC(O3)C2C1=O)Nc1cccnc1

MAR-TRE-2fd8122f-72
0.204

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O=C(CCn1ccnn1)NC(CN1CCOCC1)c1ccccc1

BAR-COM-4e090d3a-45
0.204

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Cc1cc(CN(C)C(=O)N2CCC(NC(=O)c3ccccc3)CC2)no1

SIM-SYN-7db9eb24-2
0.204

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O=C(NC(CN1CCCC1=O)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-90
0.202

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O=C(NC(Cn1ccnc1)c1ccccc1)c1cccc2ccnn12

MAT-POS-ea426761-31
0.202

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CN(C)c1ccc(C(Cc2ccoc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-8ed8d9ec-4
0.200

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O=C(CCc1cncnc1)NC(CNC(=O)C1CC1)c1ccccc1

BAR-COM-4e090d3a-67
0.198

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CC(NC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)c1ncco1

BAR-COM-4e090d3a-7
0.198

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CC1CN(CC(=O)C(C#N)c2ccccc2)CC(C)O1

MAR-TRE-0fda4e82-57
0.198

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COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)Nc3nccs3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-26
0.197

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Cc1ncc(C(=O)NC2COCC2Cc2ccnc3ccccc23)c(=O)[nH]1

MAR-TRE-c8530538-13
0.195

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C[C@@H](NC(=O)C[C@H]1Sc2ncccc2N(C)C1=O)c1cccnc1

MAR-TRE-d0525fbf-74
0.195

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Nc1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cn1

MAR-TRE-7f7bb9f0-14
0.192

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CCC(NC(=O)c1cnc(C)[nH]c1=O)c1ccncc1

MAR-TRE-c8530538-75
0.192

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Cc1ccncc1NC(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-6
0.191

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CC(C)c1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-59
0.191

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O=C(O)CC(NC(=O)c1cncnc1)c1ccc2c(c1)OCO2

MAR-TRE-a9136c7b-71
0.190

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Cn1ccnc1CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-93
0.190

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COc1ccc(C(CN2CCCC2)NC(=O)c2cncnc2)cc1

MAR-TRE-a9136c7b-69
0.190

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Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.189

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Cc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-56
0.189

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Cc1cn2cc(NC(=O)N3CCC[C@@H](C(=O)O)C3)ccc2n1

MAR-TRE-4b834d9a-86
0.189

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O=C1CC(=O)CC([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)C1

DEM-REL-172c3d60-2
0.188

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Cc1noc(CC(NC(=O)NC(c2cncc(Br)c2)C2CC2)c2ccccc2)n1

BAR-COM-4e090d3a-46
0.188

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CCOC(=O)C(CC)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-96
0.188

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CCOC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-18
0.188

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Cc1n[nH]c(CN2CCC(NC(=O)c3cncnc3)C2=O)n1

MAR-TRE-be9ff7d2-53
0.187

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Cc1ccc([C@H](C)NC(=O)NCc2ccccc2Cn2cccn2)cc1

AAR-UNI-c25c2f1e-17
0.187

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-c317dd82-60
0.187

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CC1CN(C(=O)CN2CCC(Nc3ncccn3)C(O)C2)CC(C)O1

MAR-TRE-dab8f6ea-17
0.187

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Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C

KEI-TRE-fa9ada3e-10
0.187

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C=CC(=O)NC(C(=O)NCc1ccccc1)c1cccnc1

NIM-UNI-bb9030bf-1
0.186

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Cc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)cc1

NIM-UNI-13494739-2
0.186

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Cc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)cc1

UNK-UNK-2ede4078-77
0.186

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Cc1ccnn1CC(=O)NC(C#N)c1ccc(Cl)c(Cl)c1

BAR-COM-0f94fc3d-16
0.186

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Cc1ccc(C(=O)NC(C)CNC(=O)CC2NC(=O)c3ccccc32)o1

COM-UCB-1ef4e90e-14
0.186

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Cc1noc(CC(NC(=O)C(C)Cn2ccnc2)c2ccccc2)n1

BAR-COM-4e090d3a-38
0.186

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COC(=O)[C@H]1CN(C(=O)CCl)c2ccccc2O1

MAR-TRE-6a44bbf2-75
0.186

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CCOC(=O)C(NC(=O)c1conc1CCl)C(C)=O

MAR-TRE-a78003aa-63
0.186

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CC1c2cc(Cl)c(Cl)cc2C(=O)N1CC(=O)NCc1ccoc1

JUL-TUD-06b2044f-123
0.185

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O=C(NCC(O)CF)c1conc1CCl

MAR-TRE-a78003aa-15
0.185

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O=C(O)CC(NC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-12
0.185

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O=C(NC(Cc1ncc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-6
0.184

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Cn1nccc1C(NC(=O)c1cncnc1)c1cccnc1

MAR-TRE-a9136c7b-93
0.184

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Cn1cc(C(NC(=O)c2cncnc2)c2cccnc2)cn1

MAR-TRE-a9136c7b-77
0.184

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CC(Nc1ccc2c(c1)OCCn1cc(N3C(=O)OCC3C(F)F)nc1-2)C(N)=O

MAR-UCB-195bc32d-50
0.184

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Cn1cncc1CNC(=O)N1CCC[C@@H](F)C1

RAF-POL-950dada1-5
0.184

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Cn1nccc1C(NC(=O)c1cncnc1)c1ccnn1C

MAR-TRE-be9ff7d2-47
0.183

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Cc1oncc1C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1

JOH-UNI-9b01dc72-1
0.183

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Cn1nccc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-64
0.183

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Cc1nnc(CN2CC(F)=CC(c3ccnc4c3C(=O)N(C)C4)C2)s1

JAC-UNI-8d446b52-1
0.183

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CCCN1C(=O)[C@@H](CC(=O)NCCN(C)C)Sc2ncccc21

MAR-TRE-67513f76-34
0.182

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Cc1sc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-3e4e6814-92
0.182

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O=C(CSc1ccccn1)N(c1ccoc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-4
0.182

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Cc1ccncc1NC(=O)C[C@H](c1ccccc1)N1CCC(O)CC1

ALP-POS-90c18d1d-1
0.182

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Cc1ccncc1NC(=O)C(CN1CCC(O)CC1)c1ccccc1

SAM-UNK-2684b532-10
0.182

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Cn1nccc1C1OCCC1CNC(=O)c1cncnc1

MAR-TRE-e82e6c98-10
0.181

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O=C(Cn1cccn1)N1CCOC(c2ccc(F)cc2)C1

IND-SYN-6c8299e8-12
0.181

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O=C(O)CCC(=O)N[C@H]1CCCN(c2cccnc2)C1=O

MAR-TRE-9c797165-66
0.181

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C=CC(=O)NC(C(=O)NCc1ccc(Br)cc1)c1cccnc1

NIM-UNI-bb9030bf-3
0.181

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CC(C)Cc1ccc(C(NC(=O)C2CCN(C(=O)CCl)CC2)C(C)C)cc1

SAD-SAT-29425be4-13
0.181

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CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(c1ccccc1)N1CCN(C)CC1

NJA-MAN-b9fb953f-8
0.181

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COC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-44
0.181

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O=C(O)CC(NC(=O)c1cncnc1)c1ccncc1

MAR-TRE-e82e6c98-70
0.181

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C=CC(=O)N(C1CC(C)OC1=O)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-93
0.180

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CC1(C(=O)NCC(NC(=O)CCc2cnn[nH]2)c2ccccc2)CC1

BAR-COM-4e090d3a-18
0.180

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Cc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-86
0.180

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NC(=O)[C@H]1CC[C@@H](CN(Cc2ccoc2)C2CC2)C1

LIZ-THE-8e85e675-1
0.180

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COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCc3ccncc3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-17
0.179

View
C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)[C@@H]1C[C@H]1CC(C)(C)C

LON-WEI-adc59df6-69
0.179

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O=C(NCn1ccccc1=O)C1CCOc2ccc(Cl)cc21

VLA-UNK-0ffe3317-2
0.179

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CCCC1c2ccc(C)n2CCN1C(=O)NCC1CCC(C(=O)OCC)CC1

MAT-POS-b5746674-10
0.179

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CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(OCC12CCCC1CS(=O)(=O)N2)c1cccc(C(F)(F)F)c1

ARI-TAT-26e9d03d-1
0.179

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O=C(NC(Cc1nccc(O)n1)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-84
0.178

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O=C(NCc1ccc(CN2CCNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-26
0.178

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CC(=O)N1CCCC1C(=O)NCC(NC(=O)Cn1cncn1)c1ccccc1

BAR-COM-4e090d3a-59
0.178

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CC(CO)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-30
0.178

View
CC(=O)C(NC(=O)c1conc1CCl)C(C)=O

MAR-TRE-a78003aa-83
0.178

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Cc1c(O)cccc1C(=O)N[C@@H](SC1(CC(=O)O)CC1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C

RAM-SYN-2a37ce6c-4
0.178

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CC(NC(=O)c1cncnc1)c1ccc(N2CCCNC2=O)cc1

MAR-TRE-799db12b-99
0.178

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CCC(NC(=O)c1cnc(C2CC2)[nH]c1=O)c1ccc(C)cn1

MAR-TRE-c8530538-49
0.178

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CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)O

YIA-UNI-f2fa0570-1
0.177

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COC(=O)C(C)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-8
0.177

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COCCNC(=O)C[C@H]1Sc2ncccc2N(CC(C)C)C1=O

MAR-TRE-67513f76-50
0.177

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Discussion:

Contributor: Jarvist Moore Frost, Imperial College London - Fri, 10 Jul 2020 19:47:55 +0000