Molecule Details

MAR-TRE-fd17a9b8-73 View Submission
COc1ccc2c(ccn2CCC(=O)NCCC(=O)O)c1
Molecular Properties
SMILES:
COc1ccc2c(ccn2CCC(=O)NCCC(=O)O)c1
MW: 290.13
Fraction sp3: 0.33
HBA: 4
HBD: 2
Rotatable Bonds: 7
TPSA: 80.56
cLogP: 1.63
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-3512517312
MolPort: MolPort-006-820-368

Long aliphatic chain

COc1ccc2c(ccn2CC(=O)Nc2cccnc2)c1

MAR-TRE-67513f76-55
0.410

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CS(=O)(=O)NCCn1ccc2cc(S(N)(=O)=O)ccc21

SIM-DEM-5935bd74-7
0.312

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O=C(CCCNC(=O)c1ccco1)NCCn1ccc2ccccc21

AAR-UNI-c25c2f1e-91
0.301

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COc1cccc(NC(=O)c2cccc(NC(=O)CCC(=O)O)c2)c1

MAR-TRE-fd17a9b8-63
0.281

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COc1ccc(CCC(=O)NCC#N)cc1

MAR-TRE-1c920f6f-59
0.280

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COc1ccc2cc([C@H](C)C(=O)O)ccc2c1

EVA-UNK-a6bd3264-1
0.276

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

ALE-ACE-2610ee4d-1
0.271

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-21
0.271

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

JOH-MSK-35a8745a-1
0.271

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COc1ccc(C(=O)CCNC(CO)C(=O)O)cc1

MAR-TRE-fd17a9b8-61
0.259

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COc1ccc(C(c2cc(Cl)cc(Cl)c2)N2CCN(C(=O)CCl)CC2)cc1

GIA-UNK-4de5abb1-5
0.256

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Cn1c(CNC(=O)CCCn2ccc3ccccc32)nc2ccccc21

AAR-UNI-c25c2f1e-11
0.255

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COc1ccc(N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-0daf6b7e-18
0.253

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COc1ccc2cccc(CCNC(C)=O)c2c1

JOH-MSK-ec639444-3
0.253

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COc1ccc([C@@H](C#N)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-77
0.253

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COc1cccc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-8
0.253

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COc1ccc2c(c1)c(CCNC(C)=O)cn2C1OC(C(=O)O)C(O)C(O)C1O

JOH-MEM-5e386bbd-3
0.252

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COc1ccc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-73
0.250

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COc1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

PEI-IMP-ca0b2813-3
0.250

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COc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)cc1

NIM-UNI-310206f0-11
0.250

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COc1ccc(N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)cc1

NIM-UNI-310206f0-48
0.250

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COc1ccc2oc(=O)c(C(=O)NCCO)cc2c1

MAR-TRE-fd17a9b8-57
0.247

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COc1cccc(C(c2cc(Cl)cc(Cl)c2)N2CCN(C(=O)CCl)CC2)c1

GIA-UNK-4de5abb1-2
0.245

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COc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1

MAR-TRE-f5c2d31c-97
0.244

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COc1ccc(C(=O)NCC#N)cc1

MAR-TRE-0fda4e82-74
0.243

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COc1ccc2cc(CC(C)NC(=O)c3cncnc3)ccc2c1

MAR-TRE-92684b97-92
0.242

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COc1ccc(C(=O)Cn2ccn(CC(=O)c3ccc(OC)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-29
0.241

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COc1ccc(C(=O)NCC(N)=O)cc1

MAT-POS-162a9720-11
0.240

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COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-17
0.238

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COc1cccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)c1

MAR-TRE-3159af1a-82
0.236

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COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-1
0.235

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COc1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1

ANT-STE-dbb91f63-2
0.235

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COc1ccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)cc1

ANT-STE-dbb91f63-1
0.234

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COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAK-UNK-7c9d1431-30
0.233

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COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-45
0.233

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CC(C)c1ccc(CCC(=O)NCCC(=O)Nc2ccccc2)cc1

AAR-UNI-c25c2f1e-33
0.233

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O=C(Nc1ccc2c(ccn2CC(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-c317dd82-45
0.233

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

MAR-TRE-a3327163-40
0.232

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COc1ccc(C(CCC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-50
0.231

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CCCc1cc(O)nc(SCC(=O)Nc2cccc(OC)c2)n1

MAR-TRE-f5c2d31c-15
0.230

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COc1ccc2[nH]c3c(c2c1)CCN3C(C)=O

JOH-MEM-5e386bbd-4
0.230

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COc1cccc(NC(=O)CN(C)C(=O)CCl)c1

MAR-TRE-6a44bbf2-76
0.230

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COc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)c(OC)c1

MAR-TRE-3159af1a-95
0.229

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COc1ccc(OC(=O)c2ccccc2)c(C(C)=O)c1

LYN-UNI-7bb260d6-12
0.229

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COc1cccc(CCNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-3e4e6814-72
0.229

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COc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-7
0.228

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COc1ccc2[nH]cc(CCn3ccn(CCc4c[nH]c5ccc(OC)cc45)c3=[Au+]Cl)c2c1

MAR-TRE-d3c2bf0e-32
0.228

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COc1ccc2[nH]cc(CC(C(=O)O)n3ccn(C)c3=[Au+]Cl)c2c1

MAR-TRE-4f39ef4a-34
0.228

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COc1ccc2[nH]cc(CCNS(C)(=O)=O)c2c1

MAR-UNI-9ca61fdc-1
0.227

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COc1ccc(-c2ccsc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

PEI-IMP-668afc53-2
0.227

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COc1cccc(C(C)S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-29
0.226

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COc1ccc2c(c1)C(O)(CCNC(C)=O)CN2

JOH-MEM-5e386bbd-2
0.225

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COc1cccc(C(=O)c2nc(O)oc2CCl)c1

MAR-TRE-8a25d817-18
0.225

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COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-20
0.225

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COc1ccc2c(c1)CN(C(=O)CCl)C(c1ccccc1)C2

NAU-LAT-64f4b287-4
0.223

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CCCNC(=O)CCOc1ccc(C)cc1

MAK-UNK-5e88aa6a-1
0.222

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COc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)cc1

MAR-TRE-4b834d9a-39
0.222

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

MAR-TRE-b77b7921-89
0.222

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COc1ccc2cccc(CC(=O)Nc3c(F)ccnc3F)c2c1

BAR-COM-0f94fc3d-39
0.222

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COc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1

DAR-DIA-fb20be43-7
0.221

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COc1ccc(N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-27
0.221

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COc1ccc2nc(C)cc(C(=O)NN)c2c1

MAT-POS-4e253971-3
0.221

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COc1ccc(OC)c(CCNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-5e7d1b3e-48
0.220

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COc1ccc(OC)c(CCNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-48
0.220

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COc1ccc(CN2CCC(C(=O)NCCN3CCOCC3)CC2)c(OC)c1

MAR-TRE-fd17a9b8-36
0.219

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COc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c(OC)c1

MAR-TRE-d0525fbf-23
0.219

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COc1ccc(NC(=O)CSc2nc(C)c(C)cc2C#N)cc1

MAR-TRE-a3327163-82
0.219

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COc1cccc(NC(=O)Cc2cccc(CCNC(C)=O)c2)c1

CHA-MCP-85291e1d-3
0.219

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Cc1cc(N2CCN(C(=O)CCl)CC2)nc(C(C)C)n1

MAR-TRE-6a44bbf2-41
0.218

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COc1ccc(CC(=O)Nc2cccc3cnccc23)c(OC)c1

UNK-UNK-2ede4078-22
0.218

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COc1ccc(OC)c(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-9c797165-25
0.217

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COc1ccc2nnc(CC(=O)NCc3ccn(C)c3)n2c1

ALP-POS-c0ee8219-9
0.216

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COc1ccc2[nH]cc(CCN(C(C)=O)c3cncnc3)c2c1

MAR-TRE-85681e92-12
0.216

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COc1ccc(-c2ccccc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

PEI-IMP-668afc53-1
0.216

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COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1

MAT-POS-b5746674-58
0.216

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COc1cccc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1

DAR-DIA-caba39e3-2
0.216

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COc1ccc(N(CCCC(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-92
0.216

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CC(=O)c1cn(CCC(=O)Nc2cccnc2)c2ccccc12

KEI-TRE-d5e2018a-68
0.216

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Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)O)ccc21

MAR-TRE-67513f76-58
0.216

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Cn1ccn(CC(=O)NC(CCC(=O)O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-6
0.216

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COc1ccc(OC)c(CNC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-1
0.216

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COc1ccc(OC)c(CNC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

LON-WEI-5e7d1b3e-1
0.216

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COc1ccc(C[C@H](NC(C)=O)C(=O)O)cc1

MAR-TRE-e86a56b5-64
0.215

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COc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-97
0.215

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COc1ccc(OC)c(CNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-5e7d1b3e-28
0.215

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COc1ccc(OC)c(CNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-28
0.215

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COc1ccc2c(c1)C1CC2C(c2ccccc2)N1C(=O)CCl

MAK-UNK-bae89c02-1
0.214

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COc1ccc2c(c1)c(N)nn2C(=O)Cc1cccc(Cl)c1

MAT-POS-0c8fa4a7-2
0.214

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COc1ccc(C(=O)Nc2nc(CC(=O)Nc3ccc(Cl)c(Cl)c3)cs2)cc1

MAT-POS-ea426761-12
0.214

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COc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-18
0.213

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COc1ccc2[nH]c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1

MAR-TRE-fd17a9b8-97
0.213

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CC(C)(COc1csc(CCl)n1)C(O)C(=O)NCCC(=O)O

MAR-TRE-36bf7dba-11
0.213

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COc1ccc(N([C@H](C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

MAR-TRE-7f7bb9f0-16
0.213

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CC(C)c1nnc2ccc(NC(=O)NCCC(=O)O)cn12

MAR-TRE-67513f76-88
0.213

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CCc1c(C)nc(SCC(=O)Nc2ccc(OC)cc2)nc1O

MAR-TRE-f5c2d31c-76
0.213

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COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

ALV-UNI-7ff1a6f9-47
0.213

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COc1cccc(NC(=O)Cc2cccc(CS(N)(=O)=O)c2)c1

CHA-MCP-85291e1d-6
0.213

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COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-27
0.213

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COc1cccc([C@H](CNC(=O)C(=O)Nc2cccnc2)OC)c1

MAR-TRE-4b834d9a-73
0.212

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CN(C)C(=O)c1ccc(CNS(C)(=O)=O)c(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-4
0.212

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 13 Aug 2020 16:20:31 +0000