Molecule Details

CHR-SOS-363cfb78-3 View Submission
N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1ccccc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1ccccc1
MW: 331.335
Fraction sp3: 0.0
HBA: 5
HBD: 2
Rotatable Bonds: 4
TPSA: 99.93
cLogP: 3.78458
Covalent Warhead: ✔️
Covalent Fragment: ✗

COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1ccc(S(N)(=O)=O)cc1

CHR-SOS-363cfb78-4
0.740

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccccc1

CHR-SOS-363cfb78-7
0.667

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1cccc(S(N)(=O)=O)c1

CHR-SOS-363cfb78-5
0.663

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccc(S(N)(=O)=O)cc1

CHR-SOS-363cfb78-8
0.483

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.449

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1cccc(S(N)(=O)=O)c1

CHR-SOS-363cfb78-6
0.442

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N#Cc1ccc(NC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-9
0.436

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O=C(Nc1cccnc1)Nc1cccc2c1C2

SAD-SAT-cefd50cc-1
0.430

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

CHR-SOS-363cfb78-1
0.429

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

ANN-UNI-26382800-3
0.427

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

JOH-UNK-14e6adc5-2
0.427

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N#Cc1ccc(Nc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-14
0.425

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CC(C)c1ccc(C(N)=O)cc1NC(=O)Nc1cccnc1

IAN-BAS-df1706d7-1
0.422

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N#Cc1ccncc1NC(=O)c1ccc(NC(=O)Nc2cccnc2)cc1

MAK-UNK-10dfa458-31
0.414

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

DAR-DIA-842b4336-5
0.410

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

ANN-UNI-26382800-4
0.405

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

JOR-UNI-61e7b1d5-2
0.405

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

WAR-XCH-eb7b662f-1
0.405

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

DAR-DIA-23aa0b97-5
0.405

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N#Cc1ccncc1NC(=O)c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-10dfa458-24
0.404

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Cc1ccncc1NC(=O)c1ccccc1NC(=O)Nc1cccnc1

MAK-UNK-129dcd6f-4
0.404

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O=C(Nc1cccnc1)Nc1ccncc1Cl

MAK-UNK-d1e89583-4
0.403

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CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1
0.402

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COc1c(NC(=O)Nc2cccnc2)cc(C(C)(C)C)cc1C(C)(C)C

SAD-SAT-689b7d5a-8
0.400

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O=C(Nc1cccnc1)Nc1ccccc1CS(=O)(=O)F

JIA-UNI-12b1f9ae-1
0.398

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O=C(Nc1cccnc1)Nc1ccsc1Cl

MAK-UNK-d1e89583-2
0.397

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O=C(Nc1cccnc1)c1cc(Cl)cc(Oc2ccccc2)c1

CHR-SOS-7098f804-18
0.395

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N#Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-6
0.395

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N#Cc1ccc(NCc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-1
0.394

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O=C(CC1(Oc2ccccc2)CC1)Nc1cccnc1

CHR-SOS-70e4c98a-6
0.390

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N#Cc1cc(Cl)cc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-2
0.390

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O=C(CC1(Oc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-3
0.388

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O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.387

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O=C(Nc1cccnc1)c1cc(Cl)ccc1Oc1ccccc1

CHR-SOS-7098f804-16
0.386

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O=C(Nc1cccnc1)Nc1c[nH]c2ncccc12

TAM-UNI-c140e31a-19
0.386

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CC(=O)NCCOc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-2
0.382

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CC(C)(O)COCc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-3
0.382

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O=C(CC1(Oc2ccccc2)CCC1)Nc1cccnc1

CHR-SOS-70e4c98a-8
0.381

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O=C(Nc1cccnc1)Nc1ccccc1CCC1(O)CNC1

BAR-COM-5694a99d-5
0.378

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Cn1cc(NC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-2
0.377

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O=C(Nc1cccnc1)Nc1cncc(Cl)c1

DAR-DIA-23aa0b97-15
0.377

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N#Cc1ccc(Nc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-30aad1f1-12
0.375

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CC(C)(C)OC(=O)Cc1ccccc1NC(=O)Nc1cccnc1

SAD-SAT-689b7d5a-5
0.375

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O=C(Nc1cccnc1)Nc1ccccc1-c1cccc(=O)[nH]1

HUB-UNK-9845d277-3
0.375

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2
0.373

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O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.373

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CS(=O)(=O)NCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-1
0.372

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Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-3
0.372

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CC(=O)Nc1cnccc1-c1ccccc1NC(=O)Nc1cccnc1

MAK-UNK-129dcd6f-5
0.371

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O=C(Nc1cccnc1)Nc1ccsc1

DAR-DIA-842b4336-1
0.368

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CNC(=O)c1ccccc1C(=O)c1ccccc1NC(=O)Nc1cccnc1

STE-LAU-aafa5dff-1
0.367

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N#CC1(CCc2cccc(NC(=O)Nc3cccnc3)c2)CCC1

BAR-COM-21d20d65-7
0.366

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CC(C)Cn1cc(NC(=O)Nc2cccnc2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-22
0.366

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CC(C)Cn1cc(NC(=O)Nc2cccnc2)c2ccccc2c1=O

LON-WEI-4d77710c-22
0.366

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CC(C)(C)OC(=O)N(C(=O)Nc1cccnc1)c1ccccc1

WIL-UNI-5578df48-4
0.365

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O=C(Nc1cccnc1)Nc1cc(Cl)cc(Cl)c1

WAR-XCH-eb7b662f-3
0.364

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O=C(CC1(Oc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-1
0.364

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O=C(Nc1cccnc1)Nc1ccccc1CCN1CC(O)C1

BAR-COM-5694a99d-1
0.363

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Cc1nnc(NC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-4
0.362

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CC1(C)CC(NC(=O)Nc2cccnc2)CC(C)(C)O1

SAD-SAT-689b7d5a-9
0.361

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CC(C)(C#N)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-19
0.360

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Cc1ccncc1NC(=O)c1ccc(NC(=O)Nc2cccnc2)cc1

MAK-UNK-129dcd6f-12
0.360

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O=C(NC/C=C/Cl)Nc1cccnc1

MAK-UNK-d1e89583-1
0.359

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N#Cc1ccc(Nc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-8
0.359

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CCNc1cc(NC(=O)CNC(=O)Nc2cccnc2)c(C#N)cn1

MAK-UNK-51bb34f9-3
0.357

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CS(=O)(=O)NCCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-3
0.357

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CC(C)[C@H](O)CCc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-4
0.356

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Cc1c(NC(=O)Nc2cccnc2)ccc2ccc(S(N)(=O)=O)cc12

SAD-SAT-f25ee457-7
0.355

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Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-6
0.354

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.354

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.354

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.354

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.354

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O=C(Nc1cccnc1)Nc1ccc(Cl)s1

DAR-DIA-842b4336-4
0.354

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O=C(Nc1cccnc1)Nc1ccccc1C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-37f1d6fa-1
0.352

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Cc1ccncc1NC(=O)c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-129dcd6f-9
0.352

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N#Cc1ccc(NCc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-30aad1f1-7
0.351

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1

KEI-TRE-d5e2018a-38
0.351

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.350

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CCNc1cc(NC(=O)C(C)NC(=O)Nc2cccnc2)c(C#N)cn1

MAK-UNK-51bb34f9-2
0.350

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O=C(Nc1cccnc1)Nc1csc(Cl)c1

MAK-UNK-d1e89583-7
0.350

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CC(C)C(CNC(=O)Nc1cccnc1)Nc1ccccc1

SAD-SAT-689b7d5a-4
0.349

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O=C(Nc1ccccc1)Nc1cncc2ncccc12

SID-ELM-2583a2cd-20
0.349

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O=C(Nc1cccnc1)Nc1cccc(Cc2ccccc2O)c1

WIL-UNI-5578df48-26
0.348

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O=C(Nc1ccccc1)Nc1cnccc1Oc1cccc(Br)c1

WIL-UNI-5578df48-13
0.344

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O=C(Nc1cccnc1)Nc1cccc(F)c1-c1cccc(=O)[nH]1

HUB-UNK-9845d277-14
0.344

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Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-7
0.341

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O=C(Nc1cccnc1)Nc1nc(Cl)co1

DAR-DIA-842b4336-8
0.341

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CC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-21
0.341

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O=C(Nc1cccnc1)Nc1cc(O)cc(Cl)c1

WAR-XCH-eb7b662f-4
0.341

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COC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-22
0.341

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O=C1CC(Oc2ccc(NC(=O)Nc3cccnc3)s2)N1

TRY-UNI-bbd40bb4-4
0.341

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N#Cc1cn(CC(=O)Nc2cccnc2)c(=O)[nH]c1=O

MAR-TRE-2fd8122f-68
0.341

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

MAR-TRE-67513f76-81
0.338

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Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.338

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.338

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N#C/N=C(\Nc1ccccc1)Nc1cccnc1

SWA-SYN-59528602-3
0.338

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Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.338

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Cc1cc(Cl)cc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-5
0.337

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NC(=O)NC(=O)Cc1ccc(NC(=O)Nc2cccnc2)cc1

WIL-UNI-5578df48-15
0.337

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Discussion:

Contributor: Chris de Graaf, Sosei Heptares - Sun, 22 Mar 2020 21:49:46 +0000