Molecule Details

MAR-TRE-d3c2bf0e-36 View Submission
O=S(=O)(O)CCCn1ccn(CCCS(=O)(=O)O)c1=[Au+]Cl
Molecular Properties
SMILES:
O=S(=O)(O)CCCn1ccn(CCCS(=O)(=O)O)c1=[Au+]Cl
MW: 543.98
Fraction sp3: 0.67
HBA: 6
HBD: 2
Rotatable Bonds: 8
TPSA: 118.6
cLogP: 0.61
Covalent Warhead: ✗
Covalent Fragment: ✗

contains_metal

gte_2_sulfonic_acid

halogen_heteroatom

Sulfonic acid

Halogen-bonded heteroatoms

Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca

Filter9_metal

S/PO3 groups

unacceptable atoms

Sulfonic acid

sulphates

Undesirable_Elements_Salts

OCCCCn1ccn(CCCCO)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-76
0.537

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NCCCCn1ccn(CCCCN)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-82
0.488

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O=S(=O)(O)Cn1ccn(CS(=O)(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-63
0.488

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Cl[Au+]=c1n(CCCN2CCOCC2)ccn1CCCN1CCOCC1

MAR-TRE-d3c2bf0e-64
0.423

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O=C1CCCN1CCCn1ccn(CCCN2CCCC2=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-17
0.415

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CC(=O)NCCn1ccn(CCNC(C)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-52
0.408

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Cl[Au+]=c1n(CCCn2ccnc2)ccn1CCCn1ccnc1

MAR-TRE-d3c2bf0e-34
0.404

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Cn1ccn(C(=N)SCCCS(=O)(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-72
0.397

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Cl[Au+]=c1n(CCN2CCOCC2)ccn1CCN1CCOCC1

MAR-TRE-d3c2bf0e-47
0.373

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Cl[Au+]=c1n(CCc2ccccn2)ccn1CCc1ccccn1

MAR-TRE-d3c2bf0e-62
0.370

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Oc1cc(O)c(CCn2ccn(CCc3cc(O)c(O)cc3O)c2=[Au+]Cl)cc1O

MAR-TRE-d3c2bf0e-1
0.370

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Nc1ccc(CCn2ccn(CCc3ccc(N)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-75
0.365

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Oc1ccc(CCn2ccn(CCc3ccc(O)c(O)c3)c2=[Au+]Cl)cc1O

MAR-TRE-d3c2bf0e-3
0.364

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O=C(O)Cn1ccn(CC(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-37
0.356

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Cl[Au+]=c1n(CCN2CCNCC2)ccn1CCN1CCNCC1

MAR-TRE-d3c2bf0e-21
0.340

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Cn1ccn(C(=O)CNCCS(=O)(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-56
0.339

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COC(=O)Cn1ccn(CC(=O)OC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-65
0.320

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Cn1ccn(CCCCC(N)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-88
0.311

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COc1cccc(CCn2ccn(CCc3cccc(OC)c3)c2=[Au+]Cl)c1

MAR-TRE-d3c2bf0e-54
0.311

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N#CCn1ccn(CC#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-72
0.304

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

MAR-TRE-d3c2bf0e-59
0.296

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CC(C)(C)OC(=O)Cn1ccn(CC(=O)OC(C)(C)C)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-73
0.296

View
CC(=O)NC(CCCCn1ccn(C)c1=[Au+]Cl)C(=O)O

MAR-TRE-4f39ef4a-74
0.288

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O=C(O)C1CCC(Cn2ccn(CC3CCC(C(=O)O)CC3)c2=[Au+]Cl)CC1

MAR-TRE-d3c2bf0e-42
0.281

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O=C(Cn1ccn(CC(=O)c2ccc(Br)cc2)c1=[Au+]Cl)c1ccc(Br)cc1

MAR-TRE-d3c2bf0e-79
0.281

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CC(=O)CC(=O)n1ccn(C(=O)CC(C)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-58
0.280

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NC(=O)CC(=O)n1ccn(C(=O)CC(N)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-67
0.280

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COC(=O)C(CCCCn1ccn(C)c1=[Au+]Cl)NC(C)=O

MAR-TRE-4f39ef4a-82
0.279

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Oc1cccc(C(O)Cn2ccn(CC(O)c3cccc(O)c3)c2=[Au+]Cl)c1

MAR-TRE-d3c2bf0e-10
0.279

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CNC(=O)C(CCCCn1ccn(C)c1=[Au+]Cl)NC(C)=O

MAR-TRE-4f39ef4a-45
0.275

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COc1ccc(C(=O)Cn2ccn(CC(=O)c3ccc(OC)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-29
0.271

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Cn1ccn(CCc2cc(O)c(O)cc2O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-12
0.270

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Cn1ccn(C(CCS(N)(=O)=O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-86
0.270

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Cl[Au+]=c1n(Cc2ccccn2)ccn1Cc1ccccn1

MAR-TRE-d3c2bf0e-57
0.268

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O=S(=O)(O)CCCN1CCN(CCOc2csc(CCl)n2)CC1

MAR-TRE-36bf7dba-10
0.268

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COc1ccc2c(CCn3ccn(CCc4c[nH]c5cc(OC)ccc45)c3=[Au+]Cl)c[nH]c2c1

MAR-TRE-d3c2bf0e-19
0.268

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COc1ccc2[nH]cc(CCn3ccn(CCc4c[nH]c5ccc(OC)cc45)c3=[Au+]Cl)c2c1

MAR-TRE-d3c2bf0e-32
0.268

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NC(=O)n1ccn(C(N)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-78
0.267

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Cn1ccn(CCc2ccc(O)c(O)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-23
0.266

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Cn1ccn(C(CCS(C)(=N)=O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-62
0.266

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Oc1cc(Cn2ccn(Cc3cc(O)no3)c2=[Au+]Cl)on1

MAR-TRE-d3c2bf0e-13
0.263

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Oc1ccc(C(O)Cn2ccn(CC(O)c3ccc(O)c(O)c3)c2=[Au+]Cl)cc1O

MAR-TRE-d3c2bf0e-7
0.262

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CCCCS(=N)(=O)CCC(C(=O)O)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-29
0.257

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Cl[Au+]=c1n(Cc2ccco2)ccn1Cc1ccco1

MAR-TRE-d3c2bf0e-41
0.255

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Cn1ccn(CC(=O)NC(CCC(=O)O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-6
0.254

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N#CCC(=O)n1ccn(C(=O)CC#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-81
0.250

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CC(C)(C(=O)O)n1ccn(C(C)(C)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-18
0.250

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Cl[Au+]=c1n(CC2CCNCC2)ccn1CC1CCNCC1

MAR-TRE-d3c2bf0e-23
0.250

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O=C(O)C(CCl)n1ccn(C(CCl)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-44
0.250

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COc1ccc(Cn2ccn(Cc3ccc(OC)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-70
0.250

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COc1ccc(Cn2ccn(Cc3ccc(OC)c(OC)c3)c2=[Au+]Cl)cc1OC

MAR-TRE-d3c2bf0e-69
0.246

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COc1cc(Cn2ccn(Cc3cc(OC)cc(OC)c3)c2=[Au+]Cl)cc(OC)c1

MAR-TRE-d3c2bf0e-31
0.246

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NC(=O)C(CO)n1ccn(C(CO)C(N)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-14
0.245

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CCC(C(=O)O)n1ccn(C(CC)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-22
0.245

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COc1cccc(Cn2ccn(Cc3cccc(OC)c3OC)c2=[Au+]Cl)c1OC

MAR-TRE-d3c2bf0e-68
0.242

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Cn1ccn(CC(O)C(O)C(O)C(O)CO)c1=[Au+]Cl

MAR-TRE-4f39ef4a-87
0.242

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Cl[Au+]=c1n(Cc2cccnc2)ccn1Cc1cccnc1

MAR-TRE-d3c2bf0e-55
0.241

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CCCC(C(=O)O)n1ccn(C(CCC)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-26
0.241

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N=C(NCC(=O)O)n1ccn(C(=N)NCC(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-77
0.241

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CC(CC(=O)O)n1ccn(C(C)CC(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-43
0.241

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CC(CO)(CO)n1ccn(C(C)(CO)CO)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-48
0.240

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CC(C)(CO)n1ccn(C(C)(C)CO)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-38
0.240

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Cn1ccn(-c2cccc(S(=O)(=O)CCO)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-79
0.239

View
Cn1ccn(C(=N)SCCCSC(=N)N)c1=[Au+]Cl

MAR-TRE-4f39ef4a-43
0.238

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Cn1ccn(C(CCCC(=O)O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-78
0.238

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Cn1ccn(CC(=O)NC(Cc2ccc(O)cc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-25
0.237

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CC(=O)NCC(=O)n1ccn(C(=O)CNC(C)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-15
0.236

View
CC(C(=O)O)n1ccn(C(C)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-25
0.235

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Cc1ncc(CO)c(Cn2ccn(Cc3c(CO)cnc(C)c3O)c2=[Au+]Cl)c1O

MAR-TRE-d3c2bf0e-2
0.234

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COc1cc(Cn2ccn(Cc3ccc(O)c(OC)c3)c2=[Au+]Cl)ccc1O

MAR-TRE-d3c2bf0e-66
0.234

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Cn1ccn(Cc2cc(O)no2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-70
0.234

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CSCC(C(=O)O)n1ccn(C(CSC)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-46
0.232

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CCOC(=O)C(C)n1ccn(C(C)C(=O)OCC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-80
0.232

View
CC(C)CC(C(=O)O)n1ccn(C(CC(C)C)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-28
0.232

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Cn1ccn(CC(O)c2cccc(O)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-58
0.232

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O=C(O)C1(n2ccn(C3(C(=O)O)CC3)c2=[Au+]Cl)CC1

MAR-TRE-d3c2bf0e-9
0.231

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Cl[Au+]=c1n(Cc2nc3ccccc3[nH]2)ccn1Cc1nc2ccccc2[nH]1

MAR-TRE-d3c2bf0e-16
0.231

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Cn1ccn(-c2ccc3cc(S(=O)(=O)O)cc(O)c3c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-46
0.230

View
NCC1CCCC(Cn2ccn(CC3CCCC(CN)C3)c2=[Au+]Cl)C1

MAR-TRE-d3c2bf0e-24
0.230

View
C=CCC(C(=O)O)n1ccn(C(CC=C)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-45
0.228

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CC(C)CC(C(N)=O)n1ccn(C(CC(C)C)C(N)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-74
0.228

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N#CCC(=S)n1ccn(C(=S)CC#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-49
0.226

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COC(=O)CC(C)n1ccn(C(C)CC(=O)OC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-60
0.224

View
O=C(Cc1ccc(O)cc1)n1ccn(C(=O)Cc2ccc(O)cc2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-8
0.224

View
COC(=O)C(C)n1ccn(C(C)C(=O)OC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-71
0.222

View
Cn1ccn(C(=O)CN(CC(=O)O)CC(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-75
0.222

View
CC(O)C(C(=O)O)n1ccn(C(C(=O)O)C(C)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-40
0.222

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O=S(=O)(O)CCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-91
0.222

View
CC(CCCC(C)(C)O)n1ccn(C(C)CCCC(C)(C)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-56
0.220

View
Cn1ccn(-c2cccc(S(=O)(=O)c3cccc(N)c3)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-1
0.219

View
Cn1ccn(C(C)(CCC(=O)O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-80
0.219

View
Cn1ccn(C(CCS(C)=O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-89
0.219

View
Cn1ccn(C(C(=O)O)c2ccc(O)cc2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-66
0.219

View
Cn1ccn(CC(O)c2ccc(O)c(O)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-20
0.217

View
Cn1ccn(C(CCCNC(N)=O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-67
0.217

View
Cn1ccn(C(CCCNC(=N)N)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-68
0.217

View
Cn1ccn(-c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-2
0.216

View
COC1C=CC(Cn2ccn(CC3(OC)C=CC(OC)O3)c2=[Au+]Cl)(OC)O1

MAR-TRE-d3c2bf0e-51
0.215

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Cl[Au+]=c1n(Cc2ccc3c(c2)OCO3)ccn1Cc1ccc2c(c1)OCO2

MAR-TRE-d3c2bf0e-27
0.215

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Cn1ccn(CCC(=O)NC(Cc2c[nH]cn2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-15
0.215

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 26 Jul 2020 13:35:36 +0000