Molecule Details

COc1cc(C)c[n+](-c2nc3ccc(OC(F)F)cc3[nH]2)c1CS
Check Availability on Manifold
Molecular Properties
SMILES:
COc1cc(C)c[n+](-c2nc3ccc(OC(F)F)cc3[nH]2)c1CS
MW: 352.09
Fraction sp3: 0.25
HBA: 4
HBD: 2
Rotatable Bonds: 5
TPSA: 51.02
cLogP: 3.19
Covalent Warhead:
Covalent Fragment:

quaternary nitrogen

Thiols

Filter74_thiol

thiols

thiol

thioles_(not_aromatic)

COc1ccc2nc(-[n+]3cc(C)cc(OC)c3CS)[nH]c2c1

MAR-TRE-143fb005-33
0.757

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COc1ccc[n+](-c2nc3ccc(OC(F)F)cc3[nH]2)c1CS

MAR-TRE-143fb005-35
0.633

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COc1cc(C)c[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c1CS

MAR-TRE-143fb005-38
0.622

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COc1cc(CS)[n+](-c2nc3ccc(OC(F)F)cc3[nH]2)cc1C

MAR-TRE-143fb005-18
0.613

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COc1cc(C)c[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-34
0.592

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COc1ccc2nc(-[n+]3cccc(OC)c3CS)[nH]c2c1

MAR-TRE-143fb005-36
0.452

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COc1ccc2nc(-[n+]3ccc(OC)c(C)c3CS)[nH]c2c1

MAR-TRE-143fb005-15
0.452

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COc1ccc2nc(-[n+]3ccc(OC)c(OC)c3CS)[nH]c2c1

MAR-TRE-143fb005-27
0.452

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COc1ccc2nc(-[n+]3cc(C)c(OC)cc3CS)[nH]c2c1

MAR-TRE-143fb005-23
0.447

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COc1ccc2nc(-[n+]3cc(C)c(OCC(F)(F)F)cc3CS)[nH]c2c1

MAR-TRE-143fb005-8
0.419

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COc1ccc2nc(-[n+]3ccc(OCC(F)(F)F)c(OC)c3CS)[nH]c2c1

MAR-TRE-143fb005-11
0.409

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COc1ccc2nc(-[n+]3ccc(OCC(F)(F)F)c(C)c3CS)[nH]c2c1

MAR-TRE-143fb005-10
0.409

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COc1cc[n+](-c2nc3ccc(OC)cc3[nH]2)c(CS)c1

MAR-TRE-143fb005-22
0.405

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COCCCOc1cc[n+](-c2nc3ccc(OC)cc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-7
0.396

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COc1ccc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c1CS

MAR-TRE-143fb005-39
0.379

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COc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-5
0.375

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COc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1OC

MAR-TRE-143fb005-26
0.375

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COc1cc(CS)[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)cc1C

MAR-TRE-143fb005-9
0.371

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COc1ccc2nc(-[n+]3ccc(OCC(F)(F)F)cc3CS)[nH]c2c1

MAR-TRE-143fb005-12
0.368

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Cc1c[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)cc1OCC(F)(F)F

MAR-TRE-143fb005-2
0.333

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COc1cc(CS)[n+](-c2nc3ccccc3[nH]2)cc1C

MAR-TRE-143fb005-29
0.330

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COc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1

MAR-TRE-143fb005-6
0.327

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COc1ccc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-37
0.326

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COCCCOc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-1
0.324

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-25
0.322

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1OC

MAR-TRE-143fb005-31
0.322

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Cc1c(OCC(F)(F)F)cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c1CS

MAR-TRE-143fb005-21
0.321

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COc1c(OCC(F)(F)F)cc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-20
0.303

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Cc1c[n+](-c2nc3ccccc3[nH]2)c(CS)cc1OCC(F)(F)F

MAR-TRE-143fb005-14
0.303

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-30
0.293

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COCCCOc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1

MAR-TRE-143fb005-3
0.284

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FC(F)(F)COc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1

MAR-TRE-143fb005-4
0.280

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Cc1c(OCC(F)(F)F)cc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-17
0.280

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COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1OC

MAR-TRE-143fb005-28
0.277

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COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-13
0.275

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COCCCOc1cc(CS)[n+](-c2nc3ccccc3[nH]2)cc1C

MAR-TRE-143fb005-24
0.272

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COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-19
0.252

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FC(F)(F)COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-16
0.248

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COc1ccc2[nH]c3c(c2c1)CCNC3

JOH-MSK-a63bdd1d-8
0.207

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COc1ccc(C(=O)c2nc(O)sc2CCl)cc1OC

MAR-TRE-aca67d11-4
0.196

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COc1ccc(C(=O)c2nc(O)oc2CCl)cc1OC

MAR-TRE-8a25d817-9
0.196

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COc1ccccc1OC(C)CNC(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-38
0.193

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COc1ccccc1OC(C)CNC(=O)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-39
0.193

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COc1ccc(Cc2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1

TAN-UNK-0373ceaf-1
0.192

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COc1ccc2nccc(C(=O)NN)c2c1

AMD-UAU-3d234461-1
0.191

View
COc1ccc2nc(C)cc(C(=O)NN)c2c1

MAT-POS-4e253971-3
0.189

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COc1ccc(Cn2c(=O)[nH]c(=O)c3cc(C(=O)OC(C)C)c(C)nc32)cc1

MAT-POS-b5746674-133
0.188

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COc1ccc(CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-14ce9fd6-77
0.188

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COc1ccc(C(NC(=O)c2cncnc2)c2ccccc2Cl)c(OC)c1

MAR-TRE-4f781e27-9
0.185

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COc1ccc(CNc2cnc(CCl)[nH]2)c(OC)c1

MAR-TRE-87acfbcc-94
0.184

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccc(OC(F)F)cc2F)c1

CHO-MSK-6e55470f-13
0.183

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COc1ccccc1OCC(C)NC(=O)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-41
0.183

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COc1ccc(Br)cc1Cc1nc(C)cc(-n2cc(F)c(=O)[nH]c2=O)n1

MAR-TRE-f5c2d31c-4
0.183

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COc1ccc(-c2nc(-c3ccc4c(c3)OCO4)[nH]c2-c2ccccc2)cc1

JAR-KUA-8c13982c-4
0.182

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CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(C)=O

MAT-POS-b5746674-65
0.182

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COc1ccc(C(NC(=O)c2cncnc2)c2ccc(OC)cc2OC)cc1

MAR-TRE-8190bb11-67
0.181

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COc1ccc(OC)c(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-5
0.180

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COc1ccc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-c8e7a002-2
0.179

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COc1ccc2c(OC3CC4C(=O)Nc5cc(C(F)(F)F)ccc5C(=O)C4C3)cc(-n3cccn3)nc2c1

ARI-TAT-26e9d03d-2
0.179

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COc1cc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)ccc1OC(F)F

CHO-MSK-6e55470f-14
0.179

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COc1cc(C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-b0bc6a46-25
0.178

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COc1cc(C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-02c6a514-41
0.178

View
COc1ccc(N2C(=O)C(Oc3ccc(Cl)cc3Cl)C2c2ccc3c(c2)OCO3)cc1

JAR-KUA-8c13982c-15
0.178

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COc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-1c920f6f-94
0.176

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COc1cc(C2CC(c3cccs3)=NN2C(=O)COC(C)=O)ccc1OC(F)F

NIM-UNI-13494739-1
0.176

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COc1ccc2c(c1)c(N)nn2C(=O)Cc1cccc(Cl)c1

MAT-POS-0c8fa4a7-2
0.176

View
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCOCC1

MAT-POS-b5746674-64
0.175

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COc1ccc2c3c([nH]c2c1)C(C)=NCC3

MAR-UCB-195bc32d-15
0.175

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CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)C(c3ccccc3OC)C2)c1=O

MAT-POS-b5746674-93
0.175

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COc1ccc(OC)c(C(O)C(C)NC(=O)c2cncnc2)c1

MAR-TRE-be9ff7d2-64
0.175

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COc1cc(CCNC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-95
0.175

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COc1ccc(OC)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-9
0.175

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COc1ccc(CCc2ccnc(-n3cnc4cc(C)c(C)cc43)c2)cc1

WAR-XCH-bdd24732-4
0.174

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COc1ccc2cccc(CC(=O)Nc3c(F)ccnc3F)c2c1

BAR-COM-0f94fc3d-39
0.173

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COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2

MAR-TRE-ebcc4ad6-21
0.173

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COc1ccccc1OCC(C)NC(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-40
0.172

View
Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1

KEI-TRE-fa9ada3e-16
0.171

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COc1cc(C2CC(c3cccs3)=NN2C(=O)CCl)ccc1OC(F)F

TAT-ENA-80bfd3e5-9
0.171

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COc1cc(C2CC(c3cccs3)=NN2C(=O)CCl)ccc1OC(F)F

NIM-UNI-13494739-4
0.171

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

ALP-POS-c0c213c9-1
0.171

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COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O

PAF-PIO-d312ccf6-2
0.170

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COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O

AAR-POS-fca48359-23
0.170

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COc1ccc(CNC(=O)CNC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-84
0.170

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COc1cccc(C(=O)c2nc(O)oc2CCl)c1

MAR-TRE-8a25d817-18
0.170

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COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-20
0.170

View
COc1cccc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-8
0.170

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COc1ccc2c(OC3CC4C(=O)NC5(C(=O)O)OCC5COCCCC(=O)N4C3)cc(-c3cccs3)nc2c1

ARI-TAT-5792557e-10
0.169

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COc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-91
0.168

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CO[C@@H]1C[C@@H](c2nc(C)c(C)[nH]2)N(S(=O)(=O)c2cccnc2)C1

AUS-ARG-7cfdce8f-17
0.168

View
O=C(Cc1ccccc1OC1CCOC1)OCc1cnn[nH]1

BAR-COM-4e090d3a-50
0.168

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COc1ccccc1Cc1nc(CNC(=O)c2cncc(C)c2)cc(=O)[nH]1

MAR-TRE-c8530538-28
0.168

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COc1ccc2[nH]c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1

MAR-TRE-fd17a9b8-97
0.168

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COc1cc(-c2nccn2Cc2cccc3[nH]ccc23)cc2c1OCO2

MAT-POS-ea426761-71
0.168

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-37
0.168

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-b0bc6a46-22
0.168

View
COc1ccc(-n2c(=O)n(CC(=O)NCc3cc(F)ccc3F)c3cccnc32)cc1

MAR-TRE-7f7bb9f0-1
0.168

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COc1ccc(C[C@]2(C(=O)O)NCCc3cc(O)c(OC)cc32)cc1

MAR-TRE-e86a56b5-27
0.167

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C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1

LON-WEI-d1c9908a-4
0.167

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COc1ccc(OC)c(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1

MAR-TRE-7f7bb9f0-73
0.167

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COc1ccncc1NC(=O)Cc1cc(F)c(F)cc1F

BAR-COM-0f94fc3d-34
0.167

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Discussion: