Molecule Details

MAR-TRE-c8530538-94 View Submission
O=C1CCC(CN(Cc2ccccn2)Cc2nc3ccsc3c(=O)[nH]2)N1
Molecular Properties
SMILES:
O=C1CCC(CN(Cc2ccccn2)Cc2nc3ccsc3c(=O)[nH]2)N1
MW: 369.13
Fraction sp3: 0.33
HBA: 6
HBD: 2
Rotatable Bonds: 6
TPSA: 90.98
cLogP: 1.66
Covalent Warhead: ✗
Covalent Fragment: ✗

CN(Cc1nc2ccsc2c(=O)[nH]1)c1ccc2cc[nH]c2n1

MAR-TRE-c8530538-56
0.363

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Cc1ccc(C2(O)CCN(Cc3nc4ccsc4c(=O)[nH]3)CC2)nc1

MAR-TRE-c8530538-78
0.300

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Cc1cc(=O)[nH]c(CCNC(=O)CN(C)Cc2ccccn2)n1

MAR-TRE-c8530538-79
0.264

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CCCN(Cc1cccc(-c2nc(CCN)cc(=O)[nH]2)c1)Cc1ccccn1

MAR-TRE-c8530538-33
0.252

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Cc1nc2c(c(=O)[nH]1)CN(C(=O)CN(C)Cc1ccccn1)C2

MAR-TRE-c8530538-40
0.250

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O=c1c(NCCN2CCNCC2)c(N(Cc2ccccn2)Cc2ccccn2)c1=O

CAT-CEN-91a3f3b0-1
0.234

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O=C(c1csc(-c2ccco2)n1)N(Cc1ccccn1)c1ccc(F)cc1

UNK-UNK-2ede4078-54
0.227

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Cn1ncc2c(=O)[nH]c(CN3CCCC(OCc4ccccn4)C3)nc21

MAR-TRE-c8530538-99
0.226

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CN(Cc1ccccn1)C(=O)N1CCCCNS(=O)(=O)CC1

RIC-ARG-a8e88843-1
0.225

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CC(Sc1ccccn1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1

MAR-TRE-c8530538-50
0.224

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O=C(NCc1ccccn1)N1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-155
0.220

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Cn1ncc2c(=O)[nH]c(CN3CCCC(C(=O)c4ccccn4)C3)nc21

MAR-TRE-c8530538-95
0.218

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O=C(Cn1nnc2ccccc21)N(Cc1ccccn1)c1cnc(-c2ccccc2)nc1

ALP-POS-c0c213c9-15
0.217

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O=C(CCCCC1SCC2NC(=O)NC21)NCc1ccccn1

MAR-TRE-fd17a9b8-70
0.214

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O=C(CSc1ccccn1)N(c1ncc[nH]c1=O)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-65
0.210

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O=C(NCc1ccccn1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-4
0.209

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O=C(c1nc2ccccc2c(=O)[nH]1)N1CC(O)C(Cc2ccccn2)C1

MAR-TRE-c8530538-68
0.208

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ON(Cc1ccccn1)c1c[nH]nc1CCl

MAR-TRE-423310b6-84
0.208

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O=C(NC(Cc1ccccn1)c1ccc(Br)cc1)c1cncnc1

MAR-TRE-9d18ae8c-51
0.207

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Cc1nc2c(c(=O)[nH]1)CN(C(=O)Cc1ccccn1)C2

MAR-TRE-c8530538-98
0.207

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COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCc3ccccn3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-33
0.206

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CCN(CC)C(=O)CC1CNCCN1Cc1ccccn1

ROM-UNK-ef52a3c9-2
0.205

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COc1ccc2nnn(CC(=O)N(Cc3ccccn3)c3ccc(C4CCNCC4)cc3)c2c1

ALP-POS-c0c213c9-1
0.203

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O=C1CCC(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1

EDJ-MED-15e90dfc-6
0.200

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O=C(CSc1ccccn1)N(c1nccs1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-25
0.200

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Cc1nc2c(c(=O)n1C)CCN(C(=O)CCc1ccccn1)CC2

MAR-TRE-c8530538-47
0.200

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Cc1c(C(=O)NCc2cccc(OCc3ccccn3)c2)sc2nc(Cc3ccccc3)[nH]c(=O)c12

IAN-BAS-09a74a47-1
0.199

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COc1ccc(C2CC(F)S(N)=NN2C(=O)Cc2ccccn2)cc1OC

JON-UNI-93996c9d-7
0.198

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O=C(CSc1ccccn1)N(c1cccs1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-7
0.198

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Cc1sc2nc(CCNC(=O)CSc3ccccn3)[nH]c(=O)c2c1C

MAR-TRE-c8530538-58
0.197

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O=C(CSc1ccccn1)N(c1ccsn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-26
0.197

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O=C(Cc1ccccn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-6
0.196

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O=C(NCCN1CCN(c2ccccc2)CC1)NCc1ccccn1

TRI-UNI-97428359-1
0.195

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O=C(NC(Cc1ccccn1)c1ccccn1)c1cncnc1

MAR-TRE-4f781e27-44
0.194

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.194

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Cc1cccn2c(CC(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cnc12

MAR-TRE-c8530538-73
0.194

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O=C(Cn1nnc2ccccc21)N(Cc1ccccn1)c1ccc(-n2cnnc2)cc1

ALP-POS-c0c213c9-18
0.194

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O=C(CSc1ccccn1)N(c1ccnc(=O)[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-59
0.193

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O=C(NCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)NCc1ccccn1

TRI-UNI-97428359-3
0.193

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O=C1CCC(CCN[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1

EDJ-MED-6d9ff7d0-7
0.193

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Oc1nc(CCc2ccccn2)c(CCl)s1

MAR-TRE-aca67d11-35
0.192

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O=C(CSc1ccccn1)N(c1ccn[nH]c1=O)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-52
0.192

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O=c1[nH]c2cccnc2c(=O)n1Cc1ccccn1

MAR-TRE-4b834d9a-44
0.190

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O=C(CSc1ccccn1)N(c1c[nH]c(=O)cn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-62
0.190

View
O=C(CSc1ccccn1)N(c1cc[nH]c(=O)n1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-61
0.190

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Cc1ccc(SCC(=O)NCC(=O)NCc2ccccn2)cc1

AAR-UNI-c25c2f1e-54
0.189

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CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.189

View
O=C1CCC(CN[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1

EDJ-MED-6d9ff7d0-8
0.188

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COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1

MAR-TRE-fd17a9b8-31
0.188

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Cl[Au+]=c1n(CCc2ccccn2)ccn1CCc1ccccn1

MAR-TRE-d3c2bf0e-62
0.188

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

NJA-MAN-b8640440-12
0.188

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O=C(NCc1ccccn1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-8aee1169-1
0.187

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O=C(NCc1ccccn1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-52f1549c-1
0.187

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O=C(CSc1ccccn1)N(c1cnc[nH]c1=O)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-56
0.187

View
COc1cc(Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)cc(OC)c1

MAR-TRE-d0525fbf-18
0.186

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O=C(CSc1ccccn1)N(c1ncns1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-39
0.186

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-8
0.186

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COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-16
0.186

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CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(OCc1ccccn1)C(=O)NCc1ccc2c(c1)OCO2

ARI-TAT-5792557e-1
0.185

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CCC(=O)NCCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1

JUA-UNI-b93289a4-5
0.185

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O=C(CSc1ccccn1)N(c1cnc[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-9
0.185

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O=C(CSc1ccccn1)N(c1cncs1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-24
0.185

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O=C(CSc1ccccn1)C(C1CCS(=O)(=O)C1)n1ncccc1=O

NJA-MAN-00c90aa2-51
0.185

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COc1ccc(C2CC(c3cccs3)=NN2S(=O)(=O)F)cc1OC

JOH-MR_-42fa5481-2
0.184

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CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.184

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O=C(CSc1ccccn1)N(c1cccc(=O)[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-47
0.183

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O=C(CSc1ccccn1)N(c1nccc(=O)[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-54
0.183

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

MAR-TRE-c8530538-55
0.183

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O=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1ccccn1

MAR-TRE-b77b7921-76
0.183

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O=C(CSc1ccccn1)N(c1ccc[nH]c1=O)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-48
0.182

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COC(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-46
0.182

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Cc1nc(CCNC(=O)C2CCCN(c3ccccn3)C2)cc(=O)[nH]1

MAR-TRE-c8530538-59
0.181

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COc1ccc(C2CC(C)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-12
0.181

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ClCc1ncc(NCc2nc3ccccc3[nH]2)[nH]1

MAR-TRE-87acfbcc-73
0.181

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Cl[Au+]=c1n(Cc2ccccn2)ccn1Cc1ccccn1

MAR-TRE-d3c2bf0e-57
0.181

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O=C1CCC(CN2C(=O)N(c3cncc4ccccc34)C(=O)[C@@]23CCOc2cc(Cl)c(Cl)cc23)CN1

JOH-MSK-b735e33c-1
0.181

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O=C(CN1CCC(c2c[nH]c3ncccc23)CC1)NCc1ccccn1

MAR-TRE-3159af1a-20
0.180

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CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cnn2ccccc12

MAR-TRE-c8530538-86
0.180

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CCOc1ncccc1C(=O)NCCc1nc2ccccc2c(=O)[nH]1

MAR-TRE-c8530538-97
0.180

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O=C(CSc1ccccn1)N(c1cc(=O)[nH]cn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-57
0.180

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CC1(C)CNC(=O)c2nc(CC3=CCCCC3)[nH]c2C1

MAT-POS-ea426761-65
0.180

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O=C(Nc1cncc2ccccc12)[C@@]1(NCCc2ccccn2)CCOc2ccc(Cl)cc21

EDJ-MED-6d9ff7d0-5
0.180

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C=CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-1
0.179

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O=C(CSc1ccccn1)N(c1ncco1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-19
0.179

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O=C(Nc1cccnc1SCc1ccccn1)[C@@H]1CCCO1

MAR-TRE-d0525fbf-78
0.179

View
O=C1CC[C@H](COC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1

EDJ-MED-fcba3f31-9
0.179

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O=C(Nc1ccccc1)C1CCc2sccc2C1

JAG-SYN-9c2cd0bd-5
0.179

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O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1ccsc1

MAR-SOS-82e3a7c7-7
0.179

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O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1ccsc1

MAR-SOS-c7881798-8
0.179

View
O=C(CSc1ccccn1)N(c1cncc(=O)[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-63
0.179

View
O=C(CSc1ccccn1)N(c1cc[nH]c(=O)c1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-49
0.179

View
O=C1CCC(CN2C(=O)N(c3cncc4ccccc34)C(=O)[C@@]23CCOc2ccc(Cl)cc23)CN1

VLA-UNK-f702bf1c-5
0.178

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Cc1ccc(N2CCN(CCNC(=O)NCc3ccccn3)CC2)cc1

TRI-UNI-97428359-2
0.178

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-7
0.177

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-15
0.177

View
O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccn1

MAR-SOS-82e3a7c7-8
0.177

View
O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccn1

MAR-SOS-c7881798-5
0.177

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O=C(CSc1ccccn1)N(c1ccsc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-6
0.176

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O=C(CSc1ccccn1)N(c1ccncn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-67
0.176

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O=C(CSc1ccccn1)N(c1nncs1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-37
0.176

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 09 Jun 2020 21:05:19 +0000