Molecule Details

DAR-DIA-eace69ff-26 View Submission
CCc1cc(N2CCCCCC2)c2ccn(CN(C)C)c2c1
Molecular Properties
SMILES:
CCc1cc(N2CCCCCC2)c2ccn(CN(C)C)c2c1
MW: 299.462
Fraction sp3: 0.58
HBA: 3
HBD: 0
Rotatable Bonds: 4
TPSA: 11.41
cLogP: 4.1032
Covalent Warhead: ✗
Covalent Fragment: ✗

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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CCc1cc(N2CCCCCC2)c2scc(CN(C)C)c2c1

DAR-DIA-eace69ff-28
0.364

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CCc1cc(N2CCCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-25
0.364

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CCc1cc(N2CCCCCC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1

DAR-DIA-eace69ff-12
0.345

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CN(C)Cc1c[nH]c2c(N3CCCCCC3)cc(CF)cc12

DAR-DIA-eace69ff-22
0.296

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CN(C)Cc1c[nH]c2c(N3CCCCCC3)cc(CCl)cc12

DAR-DIA-eace69ff-23
0.293

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CN(C)Cc1c[nH]c2c(N3CCCCCC3)cc(F)cc12

DAR-DIA-eace69ff-30
0.268

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CN(C)Cc1c[nH]c2c(N3CCCCCC3)cc(Cl)cc12

DAR-DIA-eace69ff-31
0.268

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CCc1cc(OC2CCCCC2)c2c(S(=O)(=O)c3ccccc3)cn(CN(C)C)c2c1

DAR-DIA-eace69ff-3
0.263

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COc1cc(N2CCCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-21
0.262

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CCc1cc(OC2CCCCC2)c2cncc(CN(C)C)c2c1

DAR-DIA-eace69ff-19
0.227

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2S(=O)(=O)N1CCCCC1

DAR-DIA-eace69ff-1
0.222

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CCc1cc(OC2CCCCCC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1

DAR-DIA-eace69ff-9
0.222

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1

DAR-DIA-eace69ff-14
0.222

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2CCN1CCN(C)CC1

DAR-DIA-eace69ff-4
0.220

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CCN1CCN(Cc2cccn2-c2nnc(N3CCCCCC3)s2)CC1

MAT-POS-b5746674-6
0.220

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2CC1CCCCC1

DAR-DIA-eace69ff-13
0.219

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2C1CCCCC1

DAR-DIA-eace69ff-16
0.217

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)C1=CC=CC1

DAR-DIA-eace69ff-15
0.214

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-11
0.214

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O=S(=O)(Cc1ccccc1)Nc1cnccc1N1CCCC1

NAU-LAT-445f63e5-5
0.209

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c1ccc(CCNCc2cccn2-c2nnc(N3CCCCCC3)s2)cc1

MAT-POS-b5746674-8
0.206

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CC(=O)N1CCN(Cc2cccc(N3CCCCC3)c2)CC1

PAT-UNK-b2d83456-3
0.202

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CCc1cc(OC2CCCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-18
0.202

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CCc1cc(OC2CCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-27
0.202

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CCc1cc(NC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(C)=O

DAR-DIA-eace69ff-17
0.200

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CCc1cc(NC2CCCCC2)c2c(c1)c(CN(C)C)cn2S(=O)(=O)N1CCCCC1

DAR-DIA-eace69ff-5
0.200

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CCc1cc(C2CCCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-10
0.198

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O=C(O)CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)O)c1

WEI-UNI-64684f14-3
0.198

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CCc1cc(OC2CCN(C)CC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1

DAR-DIA-eace69ff-7
0.194

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CCc1cc(CC2CCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-29
0.193

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O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cc(Cl)ccc1N1CCCCC1

UNK-UNK-2ede4078-21
0.192

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CCc1cc(NC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-6
0.190

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Cc1cc(-c2ccc(CN3CCN(C(=O)C(F)(F)F)CC3)cc2F)ncn1

BEN-VAN-c986b20b-8
0.189

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CCc1ccc2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-20
0.189

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CN(CCCNCc1cccn1-c1nnc(N2CCCCC2)s1)C1CCCCC1

MAT-POS-b5746674-5
0.189

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CCc1cc(OC2CCN(C)CC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-2
0.187

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CCc1cc(NC2CCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-24
0.187

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CCOC(=O)c1nc(N(C)C)c2ccc(Br)n2n1

MAN-SYN-45e45961-2
0.186

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CCOC(=O)c1nc(N(C)C)c2ccc(F)n2n1

MAN-SYN-45e45961-7
0.186

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CSc1cc(OC2CCCCCC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1

DAR-DIA-eace69ff-8
0.184

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O=C(Nc1ccccc1N1CCCCC1)c1cc(=O)[nH]c2ccccc12

KRI-MAR-d2e3ef86-12
0.184

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CCn1nccc1NC(=O)N1CCCCCO1

RAF-POL-950dada1-6
0.182

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CCn1nccc1NC(=O)N1CCCCCO1

RAF-POL-8f876833-1
0.182

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CCn1nccc1NC(=O)N1CCCCCO1

RAF-POL-950dada1-4
0.182

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CCCC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1

CHR-UNL-7577488f-1
0.178

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Cn1ccc(CN(C(=O)Nn2nnc3ccccc32)c2ccc(N3CCCCC3)cc2)c1

ALP-POS-bad7201a-12
0.177

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O=C(Nc1ccccc1N1CCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-3d7e3904-2
0.176

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Cc1nc2ncnn2c2ccn(CCN3CCOCC3)c(=O)c12

MAR-TRE-f5c2d31c-68
0.175

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c1ccc(CN2CCCCCC2)cc1

JOH-IMS-7e73aedd-4
0.174

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NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1

AAR-UNI-c25c2f1e-13
0.174

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CN(Cc1cccc(NC(=O)OC(C)(C)C)c1)C(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-29425be4-8
0.173

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Cn1cc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-7c842ab8-1
0.173

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CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(F)c2)CC1

BEN-VAN-c986b20b-2
0.172

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CCC(C)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-8
0.171

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CN1CCN(c2ccc(CN3CCC(O)CC3)cc2C(=O)OC2COCC2O)CC1

MAK-UNK-acefcb18-26
0.171

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CCC(C)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-7
0.171

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Cn1cc(CN(C(=O)Cc2nnc3ccccn23)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-7c842ab8-2
0.171

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CCCc1cc(CC)cc2c(CN(C)C)c[nH]c12

DAR-DIA-eace69ff-34
0.171

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Cc1ccc(C)c(N2CCN(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)CC2)c1

MAR-LAB-ff9967db-23
0.170

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CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2

MAR-TRE-ebcc4ad6-39
0.170

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CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2

MAR-TRE-3724962b-31
0.170

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O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2)cc1

CHO-MSK-00c5269a-5
0.170

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CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.169

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CCc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-2
0.169

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O=C(Cc1cncnc1)Nc1cccc(N2CCC2)c1

SAD-SAT-24589cd1-2
0.169

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CCc1cc(-c2ccc(CN3CCN(C(C)=O)CC3)cc2F)ncn1

BEN-VAN-c986b20b-4
0.167

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Cn1ccc(CN(C(=O)Nn2cnc3ccccc32)c2ccc(N3CCCCC3)cc2)c1

ALP-POS-8ed8d9ec-9
0.167

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(C)CC2)c1

DAR-DIA-0cde14eb-16
0.167

View
O=C1Nc2cc(N3CCCC3)ccc2C1=O

LOR-NOR-30067bb9-1
0.167

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CCc1cc(NCC2CN(C(C)=O)CCO2)nc(N2CCCCC2)n1

MAR-TRE-dab8f6ea-43
0.167

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Cc1nccc(N2CCCn3nc(CCC(=O)N4CCOCC4)cc3C2)n1

MAR-TRE-dab8f6ea-42
0.165

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Cc1nc2ncnn2c2ccn(CC(=O)O)c(=O)c12

MAR-TRE-f5c2d31c-87
0.165

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CC(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1

AAR-POS-fca48359-5
0.165

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O=C(CCl)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2

MAR-TRE-6a44bbf2-14
0.163

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CC(=O)N1CCN(Cc2ccc3c(S(N)(=O)=O)c[nH]c3c2)CC1

JAN-GHE-1d98ec1c-4
0.163

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O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]12

MAR-TRE-e86a56b5-57
0.163

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CN(C)Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

JOK-SYG-18591e8f-1
0.163

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CCN(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-54
0.163

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.163

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COCCn1ccc(Br)cc1=O

MAT-POS-162a9720-13
0.162

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(N2CCCCC2)cc1

ALP-POS-6d04362c-3
0.162

View
CCn1ccnc1C1NC(=O)CCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-75
0.162

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COC(OC)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-1
0.161

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CCc1ccc2c(c1)C(=O)C(=O)N2CC(=O)O

LOR-NOR-c954e7ad-4
0.160

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CC(C)(C)C(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-12
0.160

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CC1=CN=CC1CN(C)C(=O)N1CCN(c2ccccc2N(O)O)CC1

MAT-CRI-b80b8c24-1
0.160

View
CCc1ccc2oc(=O)cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1

MAT-POS-b5746674-116
0.160

View
O=C(O)c1ccc(Cn2ccn(Cc3ccc(C(=O)O)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-59
0.160

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CC(=O)N1CCOC(CNc2cc(N3CCCCC3)ncn2)C1

MAR-TRE-dab8f6ea-48
0.160

View
CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(Cl)c2)CC1

BEN-VAN-c986b20b-3
0.160

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C=C(CN(C)C)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-3
0.160

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CN(C)Cc1csc(-c2nccn2Cc2ccsc2)c1

MAT-POS-ea426761-56
0.160

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CC(C)C[C@H](NC(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1)C(=O)NCCN(C)C

UNK-CYC-68f84b31-50
0.159

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CCNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-17
0.159

View
C[C@@H](NC(=O)N1CCCCCO1)[C@@H]1CCOC1

RAF-POL-950dada1-10
0.159

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Cc1cccc(CS(=O)(=O)N2CCC(C(N)=O)CC2)c1

JAG-UCB-ef2c0e8e-8
0.159

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

AHN-SAT-de2502ba-17
0.159

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CN(CC(=O)N1CCCC1c1ccccc1)c1ncnc2[nH]cnc12

COM-UCB-1ef4e90e-11
0.159

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Cc1cccc(COc2c(C)cc(CN(C)C(=O)C3CCN(C(=O)CCl)CC3)cc2C)c1

SAD-SAT-29425be4-18
0.159

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Cc1ccc(CN2CCC(CN)CC2)cc1Cl

UNK-UNK-2ede4078-98
0.159

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Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Mon, 23 Mar 2020 22:07:44 +0000