Molecule Details

JOH-UNK-14e6adc5-3 View Submission
[NH]c1ccc(F)c(Cc2cccc([N]CC(=O)Nc3cccnc3)c2)n1
Molecular Properties
SMILES:
[NH]c1ccc(F)c(Cc2cccc([N]CC(=O)Nc3cccnc3)c2)n1
MW: 349.369
Fraction sp3: 0.11
HBA: 3
HBD: 1
Rotatable Bonds: 6
TPSA: 92.78
cLogP: 2.9955
Covalent Warhead: ✗
Covalent Fragment: ✔️

C, N, O, P and S atoms in unusual valence states

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

AAR-POS-d2a4d1df-2

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7

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

AAR-POS-d2a4d1df-24

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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CC[N]c1cccc(Cc2cccc([N]CC(=O)Nc3cccnc3)c2)n1

JOH-UNK-14e6adc5-1
0.558

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CCNc1ccc(F)c(Cc2cccc(NCC(=O)Nc3cccnc3)c2)n1

BEN-VAN-ed886787-1
0.442

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CCNc1ccc(F)c(Cc2cccc(NCC(=O)Nc3cccnc3)c2)n1

JOH-UNK-14e6adc5-5
0.442

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CCNc1ccc(F)c(Cc2cc(Cl)cc(NCC(=O)Nc3cccnc3)c2)n1

BEN-VAN-ed886787-3
0.389

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CCNc1ccc(F)c(Cc2cc(Cl)cc(NCC(=O)Nc3cccnc3)c2)n1

BEN-VAN-c4cc60be-1
0.389

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O=C(CCS(=O)(=O)Cc1ccccc1)Nc1cccnc1

MAR-TRE-04c86cea-97
0.376

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CCNc1ccc(F)c(Cc2cc(F)cc(NCC(=O)Nc3cccnc3)c2)n1

BEN-VAN-ed886787-2
0.373

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CCNc1ccc(F)c(Cc2cc(CC)cc(NCC(=O)Nc3cccnc3)c2)n1

BEN-VAN-ed886787-9
0.373

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.371

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.368

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O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.356

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N#Cc1cccc(CC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-5
0.351

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CCNc1ccc(F)c(Cc2cc(OCC(=O)Nc3cccnc3)ccc2Cl)n1

BEN-VAN-ed886787-14
0.351

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.349

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CCNc1ccc(F)c(Cc2cc(NCC(=O)Nc3cccnc3)ccc2Cl)n1

BEN-VAN-ed886787-15
0.345

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.344

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.338

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NS(=O)(=O)c1cccc(CCC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-4
0.337

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NS(=O)(=O)c1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-2
0.333

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COc1cc(CCC(=O)Nc2cccnc2)cc(OC)c1OC

MAR-TRE-3e4e6814-50
0.333

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O=C(Nc1cccnc1)Nc1cccc(Cc2ccccc2O)c1

WIL-UNI-5578df48-26
0.333

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(Cl)cc1

MAR-TRE-7f7bb9f0-74
0.333

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-56
0.330

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.329

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.329

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O=C(CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1)Nc1cccnc1

WIL-UNI-1faa9b10-8
0.324

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.322

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CC(=O)NCCc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-1
0.320

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COc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2cccnc2)cc1

MAR-TRE-7f7bb9f0-90
0.320

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O=C(Cc1cccc(N2CCCC2=O)c1)Nc1cccnc1

MAR-TRE-2fd8122f-39
0.317

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NS(=O)(=O)Cc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-5
0.316

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.315

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.315

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NCCc1nc(CC(=O)Nc2cccnc2)cs1

MAR-TRE-2fd8122f-99
0.313

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.312

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.312

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O=C(CCN1Cc2ccccc2C1=O)Nc1cccnc1

MAR-TRE-74c6519b-42
0.311

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CNCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-11
0.311

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NC(=O)[C@@H](F)CCc1cccc(NC(=O)Nc2cccnc2)c1

BAR-COM-21d20d65-9
0.311

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CC(=O)NC(CC(=O)Nc1cccnc1)c1ccc(F)cc1F

MAR-TRE-2fd8122f-45
0.311

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O=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1cccnc1

MAR-TRE-74c6519b-47
0.309

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N#Cc1cncc(CC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-17
0.309

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O=C(CC1CCC(F)CC1)Nc1cccnc1

FRA-FAC-9ed5a63a-2
0.309

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O=C(C[C@H]1CC[C@@H](F)CC1)Nc1cccnc1

MED-UNK-e6e8ef8a-2
0.309

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.307

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Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.305

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O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-65
0.305

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.304

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O=C(CC1(Cc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-1
0.303

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O=C(Cc1cccc(C2CC2)c1O)Nc1cccnc1

MAK-UNK-c749d764-13
0.303

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N#Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-14
0.302

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O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-66
0.302

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.301

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CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cc(Cl)c(Cl)cc1Cl

KEI-TRE-d5e2018a-89
0.301

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O=C(CC1(Cc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-5
0.300

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CC1CC=C(Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1

WIL-UNI-5578df48-25
0.299

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O=C(C[C@H](NCc1cccnc1)C(=O)O)Nc1cccnc1

MAR-TRE-d0525fbf-91
0.299

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N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.299

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C#Cc1cccc(NC(=O)CC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-57
0.299

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O=C(CN1C(=O)CCc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-54
0.298

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O=C(C[C@H]1CCCC[C@H]1O)Nc1cccnc1

MED-UNK-e6e8ef8a-5
0.298

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Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.298

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.298

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O=C(Cc1csc(NC(=O)c2cccc(O)c2)n1)Nc1cccnc1

MAR-TRE-2fd8122f-66
0.297

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O=C(C[C@H]1NC(=O)c2ccccc21)Nc1cccnc1

MAR-TRE-74c6519b-54
0.297

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NC(=O)NC(=O)Cc1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-28
0.297

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O=C(Nc1cccnc1)Nc1cncc(Cl)c1

DAR-DIA-23aa0b97-15
0.297

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COc1cccc(CSc2nc(C)c(CC(=O)Nc3cccnc3)c(=O)[nH]2)c1

MAR-TRE-3e4e6814-8
0.297

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NS(=O)(=O)c1ccc2c(c1)CCN(CC(=O)Nc1cccnc1)C2

TAM-UNI-c140e31a-13
0.296

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCC2)c1

CHR-SOS-70e4c98a-9
0.296

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C[C@H](O)CN1CCN(CC(=O)Nc2cccnc2)CC1

MAR-TRE-67513f76-73
0.296

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O=C(CC1(Cc2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-2
0.296

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Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-16
0.295

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O=C(Cc1ccccc1C(=O)O)Nc1cccnc1

MAK-UNK-a7b37c5e-2
0.295

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CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-98
0.294

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O=C(CC1(Cc2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-6
0.293

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CNCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-10
0.292

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CCC[C@](C)(O)CCc1cccc(NC(=O)Nc2cccnc2)c1

BAR-COM-21d20d65-6
0.292

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O=C(CC1(c2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-5
0.292

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O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccnc1

MAR-TRE-74c6519b-58
0.291

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Cc1cc(OCC(=O)Nc2cccnc2)ccc1[N+](=O)[O-]

KEI-TRE-d5e2018a-14
0.291

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CS(=O)(=O)c1cccc(S(=O)(=O)NCC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-2
0.291

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCCC2)c1

CHR-SOS-70e4c98a-4
0.291

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O=C(COCC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-58
0.291

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CN1CCN([C@@H](CC(=O)Nc2cccnc2)C(=O)O)CC1

MAR-TRE-9c797165-52
0.290

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CCCCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-14
0.290

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CC2)c1

CHR-SOS-70e4c98a-7
0.290

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Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-19
0.289

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COc1ccc(Cl)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccccc1

MAR-TRE-4b834d9a-79
0.289

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O=C(CCc1nc2ncccc2[nH]1)Nc1cccnc1

MAR-TRE-9c797165-12
0.288

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O=C(Cc1csc(NC(=O)c2ccccc2F)n1)Nc1cccnc1

MAR-TRE-2fd8122f-53
0.288

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O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cccnc1

KEI-TRE-d5e2018a-51
0.288

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COc1cccc(CSc2nc(CC(=O)Nc3cccnc3)cc(=O)[nH]2)c1

MAR-TRE-74c6519b-19
0.288

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.287

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.287

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.287

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N[C@@H]1CC[C@@H](C(=O)NCC(=O)Nc2cccnc2)C1

MAR-TRE-74c6519b-91
0.287

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NC(=O)C1CCCN1CC(=O)Nc1cccnc1

NAU-LAT-64f4b287-10
0.287

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O=C(CNC(=O)c1ccco1)NCC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-60
0.287

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O=C(CCc1nc2ncc(Br)cc2[nH]1)Nc1cccnc1

MAR-TRE-67513f76-97
0.287

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Discussion:

Contributor: Johannes Karges - Thu, 26 Mar 2020 05:46:49 +0000