Molecule Details

MAR-TRE-3e4e6814-17 View Submission
COCCNC(=O)Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
COCCNC(=O)Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1
MW: 386.14
Fraction sp3: 0.32
HBA: 5
HBD: 2
Rotatable Bonds: 6
TPSA: 83.56
cLogP: 2.53
Covalent Warhead: ✗
Covalent Fragment: ✗

Aliphatic long chain

Long aliphatic chain

O=C(Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1)NCCc1ccco1

MAR-TRE-4b834d9a-91
0.708

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COc1cccc(CNC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)c1

MAR-TRE-b77b7921-47
0.560

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O=C(NCCCN1CCOCC1)c1ccc(NC(=O)N2CCSc3ncccc32)cc1

MAR-TRE-d0525fbf-36
0.535

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O=C(NC[C@@H]1CCCO1)c1ccc(NC(=O)N2CCSc3ncccc32)cc1

MAR-TRE-d0525fbf-51
0.531

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COCCNC(=O)C[C@H]1Sc2ncccc2N(CC(C)C)C1=O

MAR-TRE-67513f76-50
0.356

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COCCNC(=O)N1CCN(Cc2ccccc2)c2ncccc21

MAR-TRE-3e4e6814-43
0.346

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O=C(C[C@H]1CCOc2ccccc21)N1CCSc2ncccc21

MAR-TRE-04c86cea-47
0.330

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COCCCNC(=O)C[C@H]1Sc2ncccc2N(C)C1=O

MAR-TRE-9c797165-81
0.317

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COc1ccc(CCNC(=O)CN2C(=O)CSc3ncccc32)cc1OC

MAR-TRE-4b834d9a-68
0.316

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COc1ccc(OC)c(NC(=O)CN2C(=O)CSc3ncccc32)c1

MAR-TRE-7f7bb9f0-88
0.306

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COc1ccccc1CNC(=O)CN1C(=O)CSc2ncccc21

MAR-TRE-4b834d9a-70
0.306

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COc1cccc(CNC(=O)CN2C(=O)CSc3ncccc32)c1

MAR-TRE-4b834d9a-94
0.304

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COc1cccc(CNC(=O)CN2C(=O)CSc3ncccc32)c1OC

MAR-TRE-d0525fbf-69
0.304

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O=C(CN1C(=O)CSc2ncccc21)NCCN1CCOCC1

MAR-TRE-67513f76-19
0.303

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O=C(CN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-29
0.295

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COc1ccc(Br)cc1CNC(=O)CN1C(=O)CSc2ncccc21

MAR-TRE-4b834d9a-53
0.293

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C[C@H]1C[C@@H](C)CN(CCCNC(=O)CN2C(=O)CSc3ncccc32)C1

MAR-TRE-74c6519b-93
0.292

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O=C(Cc1ccc(NC(=O)c2cncnc2)cc1)NCCO

MAR-TRE-4f781e27-12
0.284

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CCn1c(=O)c(=O)n(CC(=O)NCCOC)c2cccnc21

MAR-TRE-7f7bb9f0-39
0.282

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O=C(CN1C(=O)CSc2ncccc21)NCc1ccc2c(c1)OCO2

MAR-TRE-d0525fbf-52
0.278

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COCCNC(=O)Cn1c(=O)n(-c2ccccc2)c2ncccc21

MAR-TRE-3e4e6814-18
0.278

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O=C(CCCN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-64
0.276

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Cc1ccc(CNC(=O)CCCN2C(=O)CSc3ncccc32)cc1

MAR-TRE-74c6519b-98
0.274

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COCCNC(=O)Cn1c(=O)c2nnc(C)n2c2ncccc21

MAR-TRE-9c797165-74
0.273

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CCCNC(=O)C[C@H]1Sc2ncccc2N(C)C1=O

MAR-TRE-7f7bb9f0-36
0.269

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CCCNC(=O)C[C@H]1Sc2ncccc2N(CC)C1=O

MAR-TRE-7f7bb9f0-51
0.267

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CCC(=O)NCCc1cn(CCOC)c2ncccc12

MAR-TRE-3159af1a-98
0.264

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COCCNC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21

MAR-TRE-9c797165-78
0.261

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccccc1

MAR-TRE-3e4e6814-84
0.259

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O=C(CN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-67513f76-29
0.259

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1cccc(Cl)c1

MAR-TRE-4b834d9a-66
0.256

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccc2c(c1)OCO2

MAR-TRE-d0525fbf-80
0.256

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CCCN1C(=O)[C@@H](CC(=O)NCCN(C)C)Sc2ncccc21

MAR-TRE-67513f76-34
0.255

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CN1C(=O)[C@@H](CC(=O)NCc2ccccc2F)Sc2ncccc21

MAR-TRE-4b834d9a-85
0.254

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O=C(Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1)c1cncnc1

MAR-TRE-799db12b-17
0.252

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccccc1Br

MAR-TRE-3e4e6814-97
0.248

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O=C(CCCN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-9c797165-50
0.248

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CCCN1C(=O)[C@@H](CC(=O)O)Sc2ncccc21

MAR-TRE-7f7bb9f0-60
0.248

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COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.245

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Cc1ccc(CC(=O)NCCCc2ccsc2)cc1

MAK-UNK-acefcb18-8
0.245

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CN1C(=O)[C@@H](CC(=O)NCc2ccccn2)Sc2ncccc21

MAR-TRE-d0525fbf-96
0.243

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C=CC(=O)N1CCN(C)c2ncccc21

DAV-IMP-59dd6621-14
0.242

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CCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-64
0.241

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COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(Cl)cc3)c2=O)cc1

MAR-TRE-d0525fbf-25
0.240

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COCCn1cc(CC(=O)Nc2ccc(F)cc2)c2cccnc21

MAR-TRE-3159af1a-18
0.239

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CC(C)CN1C(=O)[C@@H](CC(=O)N2CCOCC2)Sc2ncccc21

MAR-TRE-7f7bb9f0-80
0.239

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CC(=O)Nc1ccc(Oc2ncccn2)cc1

AAR-POS-0daf6b7e-33
0.239

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CCN1C(=O)[C@@H](CC(=O)N2CCN(C)CC2)Sc2ncccc21

MAR-TRE-67513f76-5
0.239

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

WIL-UNI-5578df48-15
0.238

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Cn1cc(NC(=O)Cc2cc3cccnc3[nH]2)cn1

DAR-DIA-842b4336-23
0.236

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CCCN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-54
0.235

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CN1CCN(C(=O)CCC(=O)O)c2cccnc21

MAR-TRE-67513f76-39
0.235

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CCCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-58
0.234

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CCCN1CCN(C(=O)C[C@H]2Sc3ncccc3N(C)C2=O)CC1

MAR-TRE-67513f76-40
0.234

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COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccccc3)c2=O)cc1

MAR-TRE-b77b7921-82
0.233

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COCCn1cc(CCNC(=O)Nc2cc(Cl)cc(Cl)c2)c2cccnc21

MAR-TRE-3159af1a-30
0.233

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CN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-72
0.232

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCCc1ccccc1

MAR-TRE-f6f5f473-65
0.232

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COc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-a3327163-40
0.232

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COC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-76
0.231

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COCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1

MAT-POS-b5746674-59
0.231

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COCCn1cc(CCNC(=O)C(C)C)c2cccnc21

MAR-TRE-3159af1a-94
0.231

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O=C(O)CN1C(=O)CN(C(=O)Nc2cccnc2)c2ccccc21

MAR-TRE-4b834d9a-49
0.231

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COc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)cc1

MAR-TRE-3e4e6814-98
0.231

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Cc1cccc(CNC(=O)C[C@H]2Sc3ncccc3N(C)C2=O)c1

MAR-TRE-b77b7921-99
0.231

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CC(C)(C)OC(=O)N(C(=O)Nc1ccc(CC(=O)NC(N)=O)cc1)c1cccnc1

WIL-UNI-5578df48-36
0.230

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COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(C)cc3)c2=O)cc1

MAR-TRE-04c86cea-67
0.230

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COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1

MAR-TRE-b77b7921-57
0.230

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CCN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-67513f76-10
0.228

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Cc1ccc(CNC(=O)C[C@H]2Sc3ncccc3N(C)C2=O)o1

MAR-TRE-9c797165-6
0.228

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CCCNC(=O)CCC(=O)N1Cc2cccc(OC)c2Oc2ncccc21

MAR-TRE-d0525fbf-95
0.228

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COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1

MAR-TRE-d0525fbf-31
0.228

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COc1ccc(NC(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-6
0.226

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O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1cncnc1

MAR-TRE-8190bb11-7
0.226

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Cc1ccn(-c2cc(NCCNC(=O)Cc3ccc(F)cc3)ncn2)n1

MAR-TRE-f5c2d31c-24
0.226

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CCc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-14ce9fd6-59
0.226

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COCCn1cc(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3159af1a-14
0.225

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Cn1cc(CCNC(=O)Cc2cccc(F)c2)c2cccnc21

MAR-TRE-3159af1a-53
0.225

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COCCn1cc(CC(=O)NC2CCCC2)c2cccnc21

MAR-TRE-3159af1a-73
0.225

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CN1CCN(C(=O)[C@@H]2CNC[C@@H]2c2cnn(C)c2)c2cccnc21

MAR-TRE-9c797165-11
0.225

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

MAR-TRE-a9136c7b-89
0.224

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CCN1C(=O)[C@@H](CC(=O)NCc2ccc(C)o2)Sc2ncccc21

MAR-TRE-9c797165-53
0.224

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COCCn1cc(CCNC(=O)Nc2ccc(F)c(Cl)c2)c2cccnc21

MAR-TRE-3159af1a-64
0.224

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CN1CC=C(c2noc(CCC(=O)Nc3cccnc3Cl)n2)CC1

MAR-TRE-9c797165-42
0.223

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COc1cccc(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c1

MAR-TRE-b77b7921-89
0.223

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CSc1ccc(CCNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)cc1

MAR-TRE-f6f5f473-24
0.223

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O=C(Cc1ccc(F)cc1)NCCNC(=O)c1cncnc1

MAR-TRE-4f781e27-85
0.222

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

MAR-TRE-3159af1a-47
0.222

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O=C(NCc1ccccn1)N1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-155
0.222

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COCCn1cc(CC(=O)NC(C)(C)C)c2cccnc21

MAR-TRE-3159af1a-13
0.222

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CCc1nc(SCC(=O)NCCOC)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-3
0.222

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COCCn1cc(CC(=O)NC(C)C)c2cccnc21

MAR-TRE-3159af1a-100
0.222

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COCCn1cc(CCNC(=O)Nc2cc(F)c(F)c(F)c2)c2cccnc21

MAR-TRE-3159af1a-12
0.221

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COc1cccc(-n2c(NC(=O)Cc3cccc(Cl)c3)cnc2C)c1

BEN-DND-1e24cf73-7
0.221

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COc1cccc(-c2cc(CC(=O)Nc3cccnc3)no2)c1

MAR-TRE-3e4e6814-79
0.221

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COCCn1cc(CC(=O)NC2CCCCC2)c2cccnc21

MAR-TRE-3159af1a-49
0.221

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COc1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1

MAR-TRE-1c920f6f-97
0.221

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCc1ccc(Cl)cc1

MAR-TRE-04c86cea-32
0.220

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C#CCNC(=O)N1CCN(C(=O)C=C)c2ccccc21

DAV-IMP-59dd6621-26
0.220

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NS(=O)(=O)c1ccc2c(c1)CCCCN2C(=O)Cc1c[nH]c2ncccc12

TAM-UNI-c140e31a-18
0.220

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 30 Jun 2020 13:44:19 +0000