Molecule Details

MUS-SCH-c2f96c06-7 View Submission
Cc1nc(CCl)c(Cc2[nH]cnc2-c2cnccc2CO)[nH]1
Molecular Properties
SMILES:
Cc1nc(CCl)c(Cc2[nH]cnc2-c2cnccc2CO)[nH]1
MW: 317.78
Fraction sp3: 0.27
HBA: 4
HBD: 3
Rotatable Bonds: 5
TPSA: 90.48
cLogP: 2.32512
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter6_benzyl_halide

Alkyl Halide

O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12

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Nc1cncnc1

AAR-POS-d2a4d1df-18

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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OCc1ccncc1-c1nc[nH]c1Cc1[nH]cnc1CCl

MUS-SCH-c2f96c06-8
0.658

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OCc1ccncc1-c1nc[nH]c1CCl

MUS-SCH-c2f96c06-14
0.588

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OCc1ccncc1-c1nc[nH]c1Cc1cnc[nH]1

MUS-SCH-c2f96c06-13
0.568

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OCc1ccncc1-c1nc[nH]c1Cc1ncccc1Cl

MUS-SCH-c2f96c06-10
0.543

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OCc1ccncc1-c1nc[nH]c1Cc1cc(Cl)ccn1

MUS-SCH-c2f96c06-5
0.524

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Nc1c(Cl)ccnc1Cc1[nH]cnc1-c1cnccc1CO

MUS-SCH-c2f96c06-9
0.524

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C[C@@H](O)Cc1[nH]cnc1-c1cnccc1CO

MUS-SCH-c2f96c06-12
0.513

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OCc1ccncc1-c1nc[nH]c1C[C@H](O)CCl

MUS-SCH-c2f96c06-6
0.500

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OCc1ccncc1-c1nc[nH]c1CCc1nc[nH]c1Cl

MUS-SCH-c2f96c06-11
0.488

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O=C(O)c1c[nH]c(Cl)c1CCc1ccnc(-c2cnccc2CO)c1

MUS-SCH-c2f96c06-2
0.257

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OCc1ccncc1-c1cc(CCc2cn[nH]c2Cl)ccn1

MUS-SCH-c2f96c06-3
0.255

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OCc1ccncc1-c1cc(Cc2ccc3ccccc3c2)ccn1

WAR-XCH-b0339bbe-15
0.253

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OCc1ccncc1-c1cc(CCc2cn[nH]c2)ccn1

MUS-SCH-c2f96c06-4
0.247

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OCc1ccncc1-c1cc(CCc2cn[nH]c2)ccn1

KRI-LIF-2e3dfaa5-1
0.247

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OCc1ccncc1-c1cc(C2(c3ccccc3)CCCCC2)ccn1

WAR-XCH-79d12f6e-13
0.235

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O=C(O)c1n[nH]c(Cl)c1CCc1ccnc(-c2cnccc2CO)c1

MUS-SCH-c2f96c06-1
0.234

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Cc1[nH]cnc1Cc1nc(O)sc1CCl

MAR-TRE-aca67d11-92
0.216

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CCC(CC)(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-8
0.214

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Cc1ncc(CO)c(CNc2cnc(CCl)[nH]2)c1O

MAR-TRE-87acfbcc-34
0.213

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Cc1nc(C)c(CC(=O)N2CCc3[nH]cnc3C2c2cccnc2)c(=O)[nH]1

MAR-TRE-c8530538-15
0.212

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OCc1ccncc1-c1cc(C2(C#Cc3ccccn3)CCCCC2)ccn1

WAR-XCH-79d12f6e-15
0.205

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Cc1nc(C)c(CC(=O)NCCCNc2cccnc2)c(=O)[nH]1

MAR-TRE-c8530538-32
0.200

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ClCc1ncc(NCc2cccnc2)[nH]1

MAR-TRE-87acfbcc-76
0.200

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O=C(Nc1cnccc1CO)C(O)C1CCCCC1

CHA-KIN-ceadbd93-3
0.198

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

DAR-DIA-03336633-6
0.197

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C=CC(=O)N(c1ccc(CCl)cn1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-5
0.194

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CC(=O)Nc1cnccc1CCCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-15
0.194

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Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.194

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

PET-SGC-c429dc17-1
0.192

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

CES-WAB-18e74d70-1
0.192

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O=C(NCc1cccc(NC(=O)c2cccnc2)c1)c1cncnc1

MAR-TRE-4f781e27-2
0.192

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CCCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-1
0.191

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CN1CCN(CCC(=O)Nc2ccncc2CNC(=O)NC2CC2)CC1

SIM-DEM-2843056b-4
0.191

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

BAR-COM-21d20d65-5
0.190

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Cc1nc(C)c(CC(=O)NCCNc2ccncc2C)c(=O)[nH]1

MAR-TRE-c8530538-23
0.190

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C#Cc1c(Cc2cc(C)cc3ccnnc23)nc(-c2cnccc2C)c2n[nH]c(C)c12

STE-UNK-a3cce3f2-1
0.190

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Cc1cc(C)cc(C(NC(=O)c2cncnc2)c2cccnc2)c1

MAR-TRE-9d18ae8c-37
0.190

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ON(Cc1cccnc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-43
0.189

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C=CC(=O)N(c1ccc(CCl)cc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-4
0.189

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O=C(NCc1cccc(NC(=O)c2ccccn2)c1)c1cncnc1

MAR-TRE-92684b97-6
0.187

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CCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-3
0.187

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Cc1ncc(C(=O)NCCNc2ccncc2C)c(=O)[nH]1

MAR-TRE-c8530538-43
0.186

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O=C(NC(c1cccnc1)c1ccc(F)c(F)c1)c1cncnc1

MAR-TRE-4f781e27-68
0.186

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O=C(Cc1ccncc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-34
0.186

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Cc1sc2nc(CCNC(=O)CNc3cccnc3)[nH]c(=O)c2c1C

MAR-TRE-c8530538-80
0.186

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Cc1ccccc1C1c2ccccc2CN(C(=O)CCl)C1Cc1cccnc1

DAV-CRI-1c77f7a9-5
0.186

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Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)c1ocnc1CO

BAR-COM-ebf5acce-8
0.186

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N#Cc1cncc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-2
0.185

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Cc1ccncc1Cc1n[nH]cc1-c1nccc(C2CC2)c1C

STE-UNK-e42f3418-1
0.185

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2cnc[nH]2)c1

RAL-THA-6b94ceba-11
0.185

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

MAK-UNK-f2409524-34
0.185

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ClCc1n[nH]cc1NCc1cccnc1

MAR-TRE-423310b6-46
0.185

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CCOC(=O)CN(C)c1c[nH]nc1CCl

MAR-TRE-423310b6-80
0.185

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CS(=O)(=O)c1cccc(S(=O)(=O)NCC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-2
0.184

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Cc1ccncc1N(CNc1ncco1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-7
0.184

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Cc1cc2c(=O)[nH]c(CSCC(=O)NCc3cccnc3)nc2s1

MAR-TRE-fd17a9b8-80
0.184

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O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1

KAL-WAB-eb347ebe-1
0.184

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ON(Cc1cccnc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-66
0.183

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O=C(c1cccnc1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-48
0.183

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CC(C)CC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-54
0.183

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3cnccc23)CC1

JOO-PER-58e158bd-1
0.183

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O=C(Cc1ccccc1Cc1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-5
0.183

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Cc1c(Cl)cc(S(=O)(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)cc1[N+](=O)[O-]

RED-RED-10c9212c-21
0.182

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Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCc1cccnc1)C2

MAR-TRE-c8530538-64
0.182

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2nnc[nH]2)c1

RAL-THA-6b94ceba-10
0.182

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COc1cccc(C(NC(=O)c2cncnc2)c2cccnc2)c1

MAR-TRE-4f781e27-20
0.181

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O=C(Cc1ccccc1-c1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-6
0.181

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CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-5
0.181

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Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-7
0.181

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CCOC(=O)CN(C(C)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-82
0.181

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Cc1ccc(S(=O)(=O)N(CC(=O)O)c2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-79
0.180

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CC(=O)Nc1cnccc1COC1CCCCC1CNC(=O)NC1CCCCC1

MAK-UNK-f2409524-32
0.179

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Cc1nc(C)c(CC(=O)NC(C)Cc2cccnc2)c(=O)[nH]1

MAR-TRE-c8530538-66
0.179

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Cc1ccncc1NC(=O)Cc1ccc2nc[nH]c2c1

GAB-REV-70cc3ca5-18
0.179

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CC(=O)NCCc1c[nH]c2c(-c3ncoc3CC#Cc3cccnc3)cc(C#N)c(Cl)c12

MAT-GIT-deadff56-4
0.179

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CN(Cc1nc2ccccc2c(=O)[nH]1)c1nccc(-c2cccnc2)n1

MAR-TRE-c8530538-55
0.179

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O=C(CNC(=O)c1ccco1)NCC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-60
0.178

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-66ac689e-85
0.178

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Cc1cnn(CC(=O)Nc2cnccc2Cc2ccccc2)c1

RIT-AID-b8bd8251-1
0.178

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CC(=O)Nc1cnccc1CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-2
0.178

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(F)cc1F

MAR-TRE-a9136c7b-52
0.178

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Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)cs1

MAR-TRE-8190bb11-31
0.178

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Cc1ccc(C(=O)Nc2cccc(CNC(=O)c3cncnc3)c2)cc1

MAR-TRE-9d18ae8c-11
0.178

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

MAR-TRE-7f7bb9f0-49
0.177

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CCn1cc(CNC(=O)c2cccnc2)cn1

MAK-UNK-2c1752f0-1
0.177

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COC(=O)C1C(=O)C[C@@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1

NIM-UNI-b87c0f72-1
0.177

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N#Cc1ccc(-c2ccccn2)c(CC(=O)Nc2cnccc2CO)c1

THO-SYG-cc9e9a11-8
0.177

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COC(=O)C1C(=O)C[C@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1

NIM-UNI-b87c0f72-2
0.177

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CCCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-53
0.176

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O=C(CNC(=O)[C@@H]1CCCCN1)Nc1cccnc1

MAR-TRE-3e4e6814-62
0.176

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CC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-42
0.176

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OCc1ccccc1Sc1ccccc1CNc1c[nH]nc1CCl

MAR-TRE-423310b6-25
0.176

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Cc1ccncc1N(C#CC1CCCN1)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-10
0.176

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C=CC(=O)N(c1ccc(CCl)nc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-6
0.176

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CC(=O)Nc1cnc(N(C(=O)Cc2ccccc2)c2cccnc2)[nH]1

IAN-BAS-5ff43d1c-1
0.176

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

MAK-UNK-f203cb68-2
0.176

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O=C(NCc1cccnc1)Nc1cccc(OCC(F)F)n1

BAR-COM-4e090d3a-69
0.176

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O=C(CCn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-100
0.176

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ncc[nH]2)c1

RAL-THA-6b94ceba-9
0.176

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O=C(Nc1cnccc1CO)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-a3ef7265-3
0.176

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Discussion:

Contributor: Mussa Quareshy, School of Life Sciences, University of Warwick, UK - Tue, 24 Mar 2020 22:13:42 +0000