Molecule Details

JUL-TUD-06b2044f-115 View Submission
CCn1cnnc1CNC(=O)Cc1cc(F)c(Cl)cc1Cl
Molecular Properties
SMILES:
CCn1cnnc1CNC(=O)Cc1cc(F)c(Cl)cc1Cl
MW: 330.05
Fraction sp3: 0.31
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 59.81
cLogP: 2.6
Covalent Warhead: ✗
Covalent Fragment: ✗

halogenated ring

O=C(Cc1cc(F)c(Cl)cc1Cl)Nn1cnnc1

JUL-TUD-06b2044f-97
0.465

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O=C(Cn1cncn1)NCc1cc(F)c(Cl)cc1Cl

JUL-TUD-06b2044f-98
0.383

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O=C(Cn1ncc2cccnc21)NCc1cc(F)c(Cl)cc1Cl

JUL-TUD-06b2044f-82
0.319

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CCn1nc(C)c(CC(=O)NCc2cc(Cl)c(Cl)cc2OC)c1C

JUL-TUD-06b2044f-28
0.303

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CCn1cc(CC(=O)NCc2cc(Cl)c(Cl)cc2OC)c2cnccc21

JUL-TUD-06b2044f-129
0.292

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COCC1c2cnn(C)c2CCN1C(=O)Cc1cc(F)c(Cl)cc1Cl

JUL-TUD-06b2044f-132
0.286

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CCn1cc(CCNC(C)=O)c2cc(C#N)ccc21

PET-SGC-708ec5d8-1
0.284

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Cc1nnc2n1CC(CNC(=O)Cc1cc(Cl)c(Cl)cc1F)CC2

JUL-TUD-06b2044f-124
0.278

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O=C(NCc1nncn1C1CC1)c1cccc(Cl)c1

NAU-LAT-e1818702-11
0.278

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O=C(Cc1cc(Cl)c(F)cc1Cl)Nc1cnnn1CC1CC1

JUL-TUD-06b2044f-86
0.277

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CCc1nccn1CCC(=O)NCc1cc(Cl)c(Br)cc1F

JUL-TUD-06b2044f-127
0.268

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Cc1nc(CC(=O)NCc2ccc(F)c(Cl)c2)no1

JUL-TUD-06b2044f-138
0.267

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O=C(Cn1nnnc1CN1CCOCC1)NCc1cc(Cl)c(Cl)cc1F

JUL-TUD-06b2044f-152
0.265

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CCn1cc(CC(=O)Nc2cccnc2F)c2ccccc21

BAR-COM-0f94fc3d-57
0.263

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COc1cc(Cl)c(Cl)cc1CNC(=O)Cc1cn(C)c2cccc(F)c12

JUL-TUD-06b2044f-35
0.263

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CCn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-2
0.260

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CCOc1cc(Cl)c(Cl)cc1CNC(=O)Cc1nc(C)c(C)s1

JUL-TUD-06b2044f-33
0.258

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O=C(Cc1cc(F)cc(F)c1)NCc1cc(Cl)c(Cl)cc1-n1cncn1

JUL-TUD-06b2044f-120
0.255

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O=C(Cc1cc(Cl)c(F)cc1Cl)Nc1ncnc2c(F)c(F)cc(F)c12

JUL-TUD-06b2044f-19
0.255

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Cn1cnnc1CNC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O

JAG-UCB-ef2c0e8e-7
0.255

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N#Cc1c(F)ccc(CC(=O)NCc2ccc(Cl)c(F)c2-n2cncn2)c1Cl

JUL-TUD-06b2044f-149
0.255

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

MAR-TRE-3159af1a-64
0.255

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O=C(Cn1nnnc1CN1CCOCC1)NCc1c(Cl)cc(F)cc1Cl

JUL-TUD-06b2044f-153
0.253

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O=C(Cc1cc(Cl)c(Cl)cc1F)NCCC(O)c1cncnc1

JUL-TUD-06b2044f-117
0.250

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Cc1cc(Cl)c(CNC(=O)CCCc2ccc(F)nc2)cc1Cl

JUL-TUD-06b2044f-137
0.250

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1F

JAG-UCB-a3ef7265-2
0.247

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Cc1nn(C(C)C)c(C)c1CC(=O)Nc1nncn1C1CC1

JAG-UCB-a3ef7265-19
0.242

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O=C(Cn1cnnn1)NCc1ccc(Cl)c(Cl)c1

JUL-TUD-06b2044f-145
0.241

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CCOc1cc(Cl)c(Cl)cc1CNC(=O)CCn1nc(C)cc1C

JUL-TUD-06b2044f-34
0.240

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COCCn1cc(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-3159af1a-5
0.235

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CCn1cnnc1NC(=O)[C@H]1COc2cc(Cl)ccc2C1

JAG-UCB-c61058a9-4
0.235

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Cc1nn(CC2CC2)cc1NC(=O)Cc1cc(Cl)c(Cl)cc1F

JUL-TUD-06b2044f-18
0.235

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CC(NC(=O)c1n[nH]c(=O)c2ccccc12)c1cc(F)c(Cl)cc1Cl

UNK-UNK-2ede4078-1
0.235

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COc1c(F)cc(F)c(F)c1CNC(=O)C1COc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-27
0.235

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COCCn1cc(CC(=O)Nc2cc(Cl)ccc2C)c2cccnc21

MAR-TRE-3159af1a-46
0.234

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CCn1cc(CCNC(C)=O)c2cc(C#N)cc(CCNS(C)(=O)=O)c21

ROB-UNI-b2e39629-5
0.232

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

MAR-TRE-3159af1a-30
0.231

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Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)NCc1ccc(Cl)cc1

AUS-ARG-7cfdce8f-14
0.231

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CCn1cc(CNC(=O)c2cccnc2)cn1

MAK-UNK-2c1752f0-1
0.230

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.230

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.230

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

MAR-TRE-3159af1a-12
0.229

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O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1F

DAR-DIA-6a49afbe-8
0.229

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CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(N)=O

MAR-TRE-fd17a9b8-33
0.229

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Cc1cccc(CC(=O)NCc2nnn(C)n2)c1

RAF-POL-b61b4b25-9
0.227

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O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1ccc(F)cc1Cl

MAR-TRE-d0525fbf-11
0.227

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CC(=O)NCCc1cn(C)c2ccc(F)cc12

SAN-PRS-3c4a6997-3
0.227

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Cc1nnc(CNC(=O)C2CCOc3ccc(Cl)cc32)n1C1CC1

LON-WEI-0a73fcb8-4
0.226

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CCn1cc(CCNC(C)=O)c2cc(C#N)cc(C(C)NC(C)=O)c21

ROB-UNI-b2e39629-8
0.222

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CN1CC(CNC(=O)C2CCOc3cc(F)c(Cl)cc32)C1

JUL-TUD-06b2044f-66
0.222

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COCCn1cc(CCNC(=O)c2cccc(Cl)c2)c2cccnc21

MAR-TRE-3159af1a-25
0.222

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(Cl)cc12

ROB-UNI-b2e39629-11
0.221

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O=C(Cc1cccc(Cl)c1)Nc1nncn1Cc1ccccc1

NAU-LAT-e1818702-9
0.221

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O=C(CCl)NCc1cn(F)nn1

SAD-SAT-1b030f84-2
0.221

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O=C(Cc1cc(Cl)c(F)cc1F)Nc1cncc2c1cnn2CC1CCO1

JUL-TUD-06b2044f-95
0.220

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O=C(Cc1cc(Cl)c(F)cc1F)NC1COc2nccc(Cl)c21

JUL-TUD-06b2044f-37
0.220

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O=C(Cc1cc(Cl)cc(Cl)c1)Nc1nncs1

JAG-UCB-cedd89ab-3
0.220

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CCc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-24
0.219

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

MAR-TRE-3159af1a-100
0.219

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O=C(C[C@H]1Cc2cc(Cl)ccc2O1)Nc1nncn1C1CC1

JAG-UCB-c61058a9-8
0.218

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O=C(NCc1cocn1)NCc1c(F)cc(F)cc1Cl

JUL-TUD-06b2044f-156
0.217

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-1
0.217

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

JAN-GHE-f4ca5a00-12
0.217

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O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1

MAT-POS-3b92565d-13
0.216

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O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1Cl

DAR-DIA-6a49afbe-7
0.216

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O=C(Cc1ccc(Cl)c(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-9
0.216

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O=C(Cc1cc(Cl)c(F)cc1F)NC1COc2cc(Cl)cc(F)c21

JUL-TUD-06b2044f-36
0.216

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COc1cc(Cl)c(Cl)cc1CC(=O)Nc1cnnn1C1CC1

JUL-TUD-06b2044f-59
0.216

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Cn1nnc(NC(=O)Cc2cccc(Cl)c2)n1

VLA-UNK-411a133b-1
0.216

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CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21

NAU-LAT-8502cac5-9
0.216

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O=C(COCc1cc(F)cc(F)c1)NCc1cc(Cl)cc(Cl)c1-n1cncn1

JUL-TUD-06b2044f-150
0.215

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COCCn1cc(CCNC(=O)Nc2ccc(F)cc2F)c2cccnc21

MAR-TRE-3159af1a-15
0.214

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O=C(NCc1nnc2ccc(Cl)cn12)c1cncnc1

MAR-TRE-be9ff7d2-89
0.213

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O=C(Cc1cncc2ccccc12)NCc1ccc(Cl)c(Cl)c1

DAR-DIA-6a49afbe-9
0.213

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O=C(NCCc1c[nH]c2cc(F)c(Cl)cc12)c1cncnc1

MAR-TRE-e82e6c98-51
0.212

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Cn1c(O)c(CNC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-10
0.212

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CCn1cnnc1NC(=O)[C@@H]1CCOc2ccc(Br)cc21

JAG-UCB-c61058a9-16
0.212

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CC(C)(C)Nc1cc(Cl)cc(CNC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-6a49afbe-12
0.212

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CCC(F)(F)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-8c422e11-2
0.212

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Cc1nc(CC(=O)NCc2ccc(Cl)c(Cl)c2-c2cnco2)cs1

JUL-TUD-06b2044f-139
0.212

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O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1
0.211

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

MAR-TRE-3159af1a-53
0.210

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COCCn1cc(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3159af1a-14
0.210

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CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1

AAR-UNI-c25c2f1e-8
0.210

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CNc1cc(Cl)cc(CNC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-6a49afbe-2
0.210

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CC(NC(=O)NCc1cc(S(N)(=O)=O)ccc1F)c1ccccc1Cl

WIL-UNI-1faa9b10-49
0.210

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CC(=O)NCCc1cn(CC(=O)Nc2cccnc2)c2ccccc12

DUN-NEW-f8ce3686-8
0.210

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COCCn1cc(CC(=O)NCc2cccc(C)c2)c2cccnc21

MAR-TRE-3159af1a-4
0.210

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccc(F)cc1Cl

MAR-TRE-b77b7921-43
0.209

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)s1

JAG-UCB-a3ef7265-10
0.209

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(F)cc3Cl)c3cccnc32)cc1

MAR-TRE-d0525fbf-44
0.209

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COc1ccc(Cl)c(C)c1CNC(=O)Cc1cc(Cl)cs1

JUL-TUD-06b2044f-38
0.208

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O=C(CNc1ccc(Cl)c(Br)c1)NCc1cccnc1

SER-UNI-985a0e14-2
0.208

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Cc1cc(CC(=O)NCc2cc(Cl)c(Cl)cc2-n2ccnc2C)[nH]n1

JUL-TUD-06b2044f-125
0.208

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

LON-WEI-5e7d1b3e-22
0.208

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

LON-WEI-4d77710c-22
0.208

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2Cl)c2cccnc21

MAR-TRE-4b834d9a-95
0.208

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Cn1cc(C2COCCN2C(=O)Cc2cc(Cl)c(Cl)cc2F)cn1

JUL-TUD-06b2044f-148
0.208

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Cc1cc(CNC(=O)CCl)cc(C)c1O

MAK-UNK-f983951f-11
0.208

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CNC(=O)CNCc1ccc(Cl)cc1NC(=O)Nc1cncc2cc(F)ccc12

BEN-DND-a88ffd65-1
0.207

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Discussion:

Contributor: Julien Hazemann, TU-Dortmund & Idorsia Pharmaceuticals Ltd - Wed, 14 Jul 2021 12:04:53 +0000