Molecule Details

SAD-SAT-1f400d17-8 View Submission
C=CC(=O)NC1CCN(Cc2cccs2)CC1
Molecular Properties
SMILES:
C=CC(=O)NC1CCN(Cc2cccs2)CC1
MW: 250.11
Fraction sp3: 0.46
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 32.34
cLogP: 2.01
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Source
Enamine BB: EN300-7521944
Enamine SCR: Z2517210654
Enamine REAL: Z2517210654
Mcule: MCULE-7441071169
MolPort: MolPort-044-614-144

Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-41

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C=CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-2
0.525

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C=CC(=O)NC1CCN(Cc2ccc(F)cc2)CC1

AHN-SAT-02ef6d10-2
0.523

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CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.459

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O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.453

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O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.453

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N#CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-21
0.424

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O=C(C1C(O)CCCN1Cc1ccccc1)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-5
0.356

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O=C(CC1C(O)CCCN1Cc1ccccc1)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-4
0.348

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O=C(Nc1ccc(Oc2ncccn2)cc1)C(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-3
0.337

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O=C(C(Nc1nc2ccccc2[nH]1)c1ccccc1O)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-1
0.333

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CC1C(O)CCCN1C(C(=O)N1CCN(Cc2cccs2)CC1)c1ccccc1

MAK-UNK-b1d4dcd7-7
0.333

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NC1CCCCC1

MAR-TRE-f6f5f473-15
0.330

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O=C(CC(=O)N1CCN(Cc2cccs2)CC1)Nc1ccc(Oc2ncccn2)cc1

MAK-UNK-b1d4dcd7-2
0.330

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CC(=O)N1CCN(C(C(=O)N2CCN(Cc3cccs3)CC2)c2ccsc2)CC1

MAK-UNK-902cc841-1
0.326

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O=C1C(c2ccccc2)N2CCCC(O)C2C2CN(Cc3cccs3)CCN12

MAK-UNK-b1d4dcd7-11
0.315

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O=C(CCl)N1CCN(Cc2cccs2)CC1C1CCCNC1Cl

DAV-CRI-0207e898-1
0.315

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O=C(Nc1cccnc1)NC1CCN(Cc2ccsc2)CC1

MAK-UNK-009ebe36-10
0.310

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C=CC(=O)N1CCN(Cc2cncs2)CC1

AHN-SAT-02ef6d10-6
0.306

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O=C(CCl)N1CC2CC1CN2Cc1cccs1

MAK-UNK-3f402c2b-26
0.299

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CC(=O)NCc1sccc1CN1CCC(O)CC1

CES-WAB-18e74d70-2
0.295

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C=CC(=O)N[C@H]1CCc2ncsc2C1

DAV-IMP-59dd6621-19
0.293

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CC(=O)N1CCN(Cc2cccs2)CC1C1C(O)CCCN1Cc1ccccc1

MAK-UNK-b1d4dcd7-10
0.292

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CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-89
0.286

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C=CC(=O)N1CCN(C(=O)c2cccs2)CC1

MAK-UNK-6ca90168-21
0.286

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NS(=O)(=O)c1ccc(N2CCC(NCc3cccs3)CC2)cc1

WAR-XCH-b6889685-46
0.284

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CC(=O)N1CCN(Cc2cccs2)C2CC(=O)N(c3cnccc3C)C21

DOU-UNK-b5326f8f-8
0.278

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.278

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O=CC(NC(=O)Cc1cccs1)C1N=C(C(=O)O)CCS1

MAR-UCB-195bc32d-3
0.276

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C=CC(=O)N1CCOC(c2cccs2)C1

SAD-SAT-f0a2747f-10
0.273

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O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)Nn1cnc2ccccc21

KRI-MAR-d2e3ef86-2
0.269

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O=C(Cc1cccs1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-1
0.267

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C=CC(=O)N1CCN(Cc2cccnc2)CC1

SAD-SAT-b55127ae-4
0.267

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C=CC(=O)N1CCN(Cc2ccc(CC)s2)CC1

SAD-SAT-b55127ae-10
0.267

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CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1

TAT-ENA-80bfd3e5-47
0.266

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C=CC(=O)NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LON-WEI-af038623-4
0.266

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.263

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C=CC(=O)NC1CC[C@@H](c2ccsc2)[C@H]1C(N)=O

LON-WEI-af038623-5
0.263

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C=CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-1
0.260

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C=CC(=O)NC1CN(CC2=CNC3C=CC(C#N)=CC23)C1

JAN-GHE-bf40f168-11
0.256

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CC(=O)N1CCN(Cc2cccs2)C(C2C(O)CCCN2Cc2ccccc2)C1

MAK-UNK-b1d4dcd7-9
0.255

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C=CC(=O)N1CCN(Cc2ccccc2)CC1

SAD-SAT-1f400d17-1
0.254

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C=CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-10dfa458-4
0.253

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C=CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-7
0.253

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O=C(SCF)C1CCN(C(=O)c2cccs2)CC1

GIA-UNK-995df016-12
0.253

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CC(C)Cn1cc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-105
0.250

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O=C(NCc1cccs1)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-75
0.250

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Cc1cc(C)cc(NC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-64
0.250

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CCC(C)(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)Cc1cccs1

MAT-POS-b5746674-13
0.247

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CC(=O)NC1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-14
0.247

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Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21

MAR-TRE-f6f5f473-5
0.245

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C=CC(=O)NC1CC(OCc2ccccc2)C1(C)C

DAV-IMP-59dd6621-7
0.244

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)Nc1cccc(F)c1

MAR-TRE-74c6519b-84
0.243

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Cc1cccc(NC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-3
0.243

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O=C(CCl)N1CCN(Cc2nc(-c3cccs3)no2)CC1

NAU-LAT-64f4b287-3
0.241

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C=CC(=O)N[C@H](c1nccn1C)C1CCOCC1

DAV-IMP-59dd6621-13
0.241

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C=CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCOCC1

SAD-SAT-f0a2747f-5
0.241

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C=CC(=O)NC1CN(Cc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)C1

JAN-GHE-6413aaf8-3
0.240

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CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21

MAR-TRE-f6f5f473-60
0.240

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C=CC(=O)N1CCNC(=O)[C@@H]1Cc1nc2ccccc2o1

DAV-IMP-59dd6621-2
0.239

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C=CC(=O)Nc1cccc(CN2CCN(c3ccccn3)CC2)c1

SAD-SAT-f0a2747f-4
0.239

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-04c86cea-23
0.238

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccco1

MAR-TRE-d0525fbf-61
0.238

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C=CC(=O)NC1CN(c2cc(C)cc(F)c2)C(=O)N(c2cnccc2C)C1

AGN-NEW-63f62ae9-2
0.237

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.236

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C=CC(=O)NC1c2ccccc2CCC1n1ccnc1

DAV-IMP-59dd6621-15
0.236

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Cc1ccc(C)c(NC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-57
0.236

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O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3cccs3)CC2)CC1

SAD-SAT-f2e2579e-8
0.234

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O=C(NCc1cccs1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-f8a636e2-1
0.234

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C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1sccc1Br

JUA-UNI-bc099708-3
0.234

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O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5
0.234

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O=C(CCl)C1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-76ad4ac9-1
0.234

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C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@H](O)c1cccs1

JUA-UNI-bc099708-1
0.233

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CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.233

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.233

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C=CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1

SAD-SAT-1f400d17-6
0.233

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NC1CCCC1

MAR-TRE-b77b7921-13
0.232

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C=CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-4
0.232

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C=CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1

JOO-IND-6372a4f3-1
0.232

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C=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-13
0.231

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C=CC(=O)N1CCN(Cc2cccc(F)c2)CC1

AHN-SAT-02ef6d10-10
0.231

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-b77b7921-6
0.231

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Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)cc1

MAR-TRE-04c86cea-66
0.231

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NS(=O)(=O)c1ccc2scc(CN3CCC(O)CC3)c2c1

TRY-UNI-1fd04853-4
0.230

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O=C(Cn1nnc2ccccc21)NCc1cccs1

MAR-LAB-ca4662a6-8
0.230

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O=C(CCl)N1CCN(C(=O)c2cccs2)CC1

AAR-POS-0daf6b7e-16
0.230

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C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1

ANT-OPE-d972fbad-1
0.230

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCN(C)CC1)c1cccnc1

ERI-UCB-fbdd3ea1-8
0.229

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-b77b7921-28
0.229

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O=C(CCl)N1CCC(S(=O)(=O)c2cccs2)CC1

MAK-UNK-987948f6-15
0.228

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C=CC(=O)N1CCCN(Cc2ccccc2)CC1

ANT-OPE-c0c3e7cc-1
0.228

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.226

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O=C1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-5
0.225

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.225

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NS(=O)(=O)c1ccc(N2CCC(NC3(c4cccs4)CCCC3)CC2)cc1

WAR-XCH-b6889685-42
0.225

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O=C(NCc1noc2ccccc12)N(Cc1cccs1)c1ccc(F)cc1

AAR-POS-8a4e0f60-3
0.224

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C=CC(=O)NC1CN(c2cc(C)cc(Cl)c2)C(=O)N(c2cnccc2C)C1

AGN-NEW-63f62ae9-1
0.224

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)c1ccc(F)cc1

MAR-TRE-04c86cea-29
0.224

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O=C(CCl)N1CCN(Cc2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-2
0.224

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C=CC(=O)Nc1cc(F)cc(N2CCCC2)c1

DAV-IMP-59dd6621-6
0.224

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C=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-24
0.224

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Discussion:

Contributor: Sadit Joarder, SATEC - Thu, 11 Jun 2020 13:27:11 +0000