Molecule Details

DAR-DIA-23aa0b97-18 View Submission
N#Cc1cccc(NC(=O)Cc2cncc3ncccc23)c1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
N#Cc1cccc(NC(=O)Cc2cncc3ncccc23)c1
MW: 288.31
Fraction sp3: 0.06
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 78.67
cLogP: 2.68268
Covalent Warhead: ✔️
Covalent Fragment: ✗

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

AAR-POS-d2a4d1df-2

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21

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Nc1cncnc1

AAR-POS-d2a4d1df-18

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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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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20

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N#Cc1cccc(NC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-23aa0b97-19
0.603

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N#Cc1cccc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-1
0.556

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

DAR-DIA-23aa0b97-4
0.554

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N#Cc1cccc(NC(=O)Cc2cncc(N)c2)c1

DAR-DIA-23aa0b97-3
0.506

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

JOR-UNI-61e7b1d5-2
0.436

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

WAR-XCH-eb7b662f-1
0.436

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

DAR-DIA-23aa0b97-5
0.436

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

ANN-UNI-26382800-4
0.436

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N#Cc1cccc(NC(=O)C(=O)c2cncc3ccccc23)c1

MAK-UNK-6ca90168-25
0.425

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N#Cc1cccc(NC(=O)Nc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-11
0.400

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

ANN-UNI-26382800-5
0.398

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N#Cc1cncc(NC(=O)Cc2cncc3cnccc23)c1

BEN-DND-61647d40-5
0.393

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N#Cc1cncc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-2
0.391

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N#Cc1cncc(NC(=O)Cc2cncc3ccncc23)c1

BEN-DND-61647d40-6
0.389

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O=C(Cc1cncc2ccccc12)Nc1cccc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-1
0.388

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O=C(Cc1cncc2ccccc12)Nc1cccc(Cl)c1

PET-UNK-8922bd3c-1
0.386

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(Oc2cccnc2)c1

ERI-UCB-ce40166b-12
0.386

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N#Cc1cccc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-8
0.386

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O=C(Cc1cncc2ccccc12)Nc1cccc(Oc2cccnc2)c1

ERI-UCB-ce40166b-4
0.385

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-9
0.379

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CC(C)CC(=O)NCc1cccc(C(=O)Nc2cccc(C#N)c2)c1

AAR-UNI-c25c2f1e-74
0.376

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O=C(Cc1cncc2cnccc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-15
0.375

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Cc1c(N)cncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-23
0.375

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Cc1ccncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-24
0.372

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O=C(Cc1cncc2ccncc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-16
0.371

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

MAR-TRE-2fd8122f-57
0.369

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MAT-POS-f7918075-3
0.363

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MIC-UNK-08cd9c58-1
0.363

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O=C(Cc1cncc2ccccc12)Nc1cccc(OC2CCC(=O)N2)c1

ERI-UCB-ce40166b-2
0.359

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CCNC(=O)NC(C(=O)Nc1cccc(C#N)c1)c1cnccc1C

MIC-UNK-2744a8e2-2
0.358

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N#Cc1cncc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-6
0.353

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(Oc2cccc(=O)[nH]2)c1

ERI-UCB-ce40166b-11
0.352

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

DAR-DIA-23aa0b97-17
0.349

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N#Cc1cccc(NC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)c1

DAR-DIA-03336633-4
0.346

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O=C(Cc1cncc2ccccc12)Nc1ccccc1

DAR-DIA-23aa0b97-20
0.345

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O=C(Nc1ccccc1)Nc1cncc2ncccc12

SID-ELM-2583a2cd-20
0.345

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O=C(Cc1cnc(O)c2ccccc12)Nc1cccc(Cl)c1

MIC-UNK-66895286-5
0.344

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Cc1ccncc1C(NC(=O)CCCCC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-11
0.343

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Cc1ccncc1C(NC(=O)CCCNC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-14
0.343

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(OC2CCC(=O)N2)c1

ERI-UCB-ce40166b-10
0.343

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O=C(Cc1c[nH]c2ncccc12)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-12
0.341

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Cc1ccncc1C(NS(C)(=O)=O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-4
0.340

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N#Cc1cccc(CNC(=O)Cc2c[nH]c3ncccc23)c1

TRY-UNI-1fd04853-6
0.340

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-1e397c67-1
0.340

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-13
0.340

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O=C(Cc1cncc2ccccc12)Nc1cccc(Oc2cccc(=O)[nH]2)c1

ERI-UCB-ce40166b-3
0.340

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Cc1ccncc1C(NC(=O)CCCCN(C)C)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-10
0.337

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Cc1ccncc1C(NC(=O)CCCCC(C)(C)O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-12
0.337

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COc1cccc(NC(=O)Nc2cccc(C#N)c2)c1

ANN-UNI-26382800-6
0.333

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O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1

KAL-WAB-eb347ebe-1
0.333

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Cc1ccncc1C(NC(=O)NCCNC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-8
0.330

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N#Cc1cccc(CC(=O)Nc2cnccc2CN)c1

SAD-SAT-24589cd1-8
0.326

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-1
0.323

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Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.323

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O=C(CC1CCCCC1)Nc1cncc2ncccc12

SID-ELM-2583a2cd-21
0.323

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N#Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

SAD-SAT-24589cd1-5
0.322

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N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8
0.322

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Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.322

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N#Cc1cccc(NC(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)c1

NIM-UNI-310206f0-21
0.321

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N#Cc1cccnc1SCC(=O)Nc1cccc(F)c1

MAR-TRE-0fda4e82-47
0.319

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N#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-12
0.319

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N#Cc1cccc(CC(=O)Nc2cnccc2[N+](=O)[O-])c1

SAD-SAT-24589cd1-1
0.319

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Cc1ccncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-20
0.319

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C#Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-89
0.319

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Cc1ccncc1C(NS(=O)(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-5
0.317

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N#Cc1ccc(-c2ccccn2)c(CC(=O)Nc2cnccc2CO)c1

THO-SYG-cc9e9a11-8
0.317

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Cc1ccncc1C(NC(=O)NCCCN(C)C)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-6
0.314

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Cc1ccncc1C(NC(=O)NC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-3
0.314

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COCCn1cc(CC(=O)Nc2cccc(C)c2)c2cccnc21

MAR-TRE-3159af1a-85
0.314

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Cc1ccncc1CC(=O)Nc1cc(C#N)cc(OC2CC(=O)N2)c1

TRY-UNI-bbd40bb4-2
0.314

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N#Cc1cccc(NCC(=O)NCc2ccc(-n3cncn3)cc2)c1

AAR-UNI-c25c2f1e-102
0.313

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CC(=O)Nc2cccnc2)c1

SAD-SAT-f25ee457-3
0.311

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N#Cc1ccc(Cc2ccccn2)c(CC(=O)Nc2cnccc2CO)c1

THO-SYG-cc9e9a11-7
0.311

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

DAR-DIA-842b4336-14
0.310

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.310

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CSc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-37
0.309

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=NO)C2)c1

ANT-OPE-6e66bf84-1
0.309

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(C#N)c1

TRY-UNI-9f475305-10
0.309

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Cc1ccncc1C(NC(=O)NCCCC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-7
0.308

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Cc1ccncc1C(NC(=O)NCCCC(C)(C)O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-9
0.308

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O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(Oc2cccnc2)c1

ERI-UCB-ce40166b-8
0.308

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N#Cc1cncc(NC(=O)Cc2cnccn2)c1

BEN-DND-61647d40-21
0.307

View
N#Cc1ccnc(CNC(=O)Cc2c[nH]c3ncccc23)c1

TRY-UNI-1fd04853-10
0.306

View
N#Cc1cccc(N(CCC(=N)N)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-7
0.306

View
N#Cc1cccc(N(CCC2CC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-9
0.306

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

CHR-SOS-363cfb78-1
0.306

View
O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-5
0.306

View
N#Cc1cccnc1SCC(=O)Nc1cccc(Br)c1

MAR-TRE-1c920f6f-44
0.305

View
CS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(C#N)c1

SAD-SAT-24589cd1-3
0.305

View
N#Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-15
0.303

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CON=C1CC(Oc2cccc(NC(=O)Cc3cccnc3)c2)C1

ANT-OPE-6e66bf84-2
0.303

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

MAK-UNK-a7b37c5e-2
0.302

View
CCc1cccc(NC(=O)Cc2cn(CCOC)c3ncccc23)c1

MAR-TRE-3159af1a-47
0.301

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

MAK-UNK-30aad1f1-8
0.299

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O=C(Cc1cncnc1)Nc1cccc([C@H]2NCCNC2=O)c1

ADA-UCB-b1b30a00-3
0.299

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NCCc1ccncc1CC(=O)Nc1ccccc1

DAR-DIA-03336633-15
0.299

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N#Cc1cccc(CC(=O)Nc2cnccc2CN2CCNCC2)c1

MAK-UNK-748f8b7a-6
0.298

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N#Cc1cccc(CC(=O)Nc2cnccc2CN2CCOCC2)c1

SAD-SAT-24589cd1-6
0.298

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Cc1c(N)cncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-19
0.298

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N#Cc1ccc(CNC(=O)Cc2c[nH]c3ncccc23)cc1

TRY-UNI-1fd04853-8
0.298

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Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Mon, 16 Mar 2020 17:43:20 +0000