Molecule Details

MAR-TRE-0fda4e82-45 View Submission
N#CCCn1nnc(-c2ccccc2F)n1
Molecular Properties
SMILES:
N#CCCn1nnc(-c2ccccc2F)n1
MW: 217.08
Fraction sp3: 0.2
HBA: 5
HBD: 0
Rotatable Bonds: 3
TPSA: 67.39
cLogP: 1.39
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-5767082794
MolPort: MolPort-001-909-679

N#CCCCCn1nnc(-c2ccc(Cl)cc2)n1

MAR-TRE-14ce9fd6-49
0.338

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N#CCCn1nc(-c2ccccc2)cc1O

MAR-TRE-1c920f6f-73
0.271

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CCCn1cc(CNC)cc1-c1ccccc1F

MAK-UNK-0955449e-24
0.263

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CN(Cc1ccccc1)C(=O)Cn1nnc(-c2ccccc2NC(=O)c2ccccc2F)n1

MAR-LAB-ff9967db-33
0.257

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N#CCCn1cc(CO)c(-c2ccc(F)cc2)n1

MAR-TRE-a3327163-85
0.257

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N#CCCCN1C(=O)C(=O)c2ccccc21

MAR-TRE-0fda4e82-26
0.250

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N#CCCn1cc(CO)c(-c2ccccc2)n1

MAR-TRE-0fda4e82-78
0.247

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N#Cc1nc(-c2ccccc2F)oc1NCCN1CCOCC1

MAR-TRE-a3327163-98
0.244

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CNCc1cc(-c2ccccc2F)n(C(C)NC)c1

MAK-UNK-0955449e-7
0.244

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COCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-58
0.241

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COc1ccc(-c2nnn(CC#N)n2)cc1OC

MAR-TRE-a3327163-99
0.240

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N#CCCn1c(=O)n(CCC#N)c2ccccc21

MAR-TRE-a3327163-52
0.238

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N#CCCCn1cnc2ccccc2c1=O

MAR-TRE-0fda4e82-58
0.237

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CNCc1cc(-c2ccccc2F)n(CNC)c1

MAK-UNK-0955449e-11
0.237

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COCCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-74
0.235

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CNCc1cc(-c2ccccc2F)n(C(c2ccccc2)c2c[nH]nn2)c1

MAK-UNK-0955449e-16
0.234

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CN(C)CCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-83
0.233

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CNCc1cc(-c2ccccc2F)n(Cn2ccnc2)c1

MAK-UNK-0955449e-6
0.233

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N#CCCn1c(CC(N)=O)nc2ccccc21

MAR-TRE-a3327163-28
0.228

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N#CCCn1cc(C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-19
0.225

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CNCc1cc(-c2ccccc2F)n(CC(C)O)c1

MAK-UNK-0955449e-23
0.225

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N#CCCn1cc(CO)c(-c2ccc(Cl)cc2)n1

MAR-TRE-a3327163-62
0.224

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CNCc1cc(-c2ccccc2F)n(CCC2CC2C)c1

MAK-UNK-0955449e-21
0.224

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CNCc1cc(-c2ccccc2F)n(CCCNC(=O)c2ccccc2)c1

MAK-UNK-0955449e-25
0.223

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CNCc1cc(-c2ccccc2F)n(Cc2ccsc2)c1

MAK-UNK-0955449e-8
0.221

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N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.221

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CNCc1cc(-c2ccccc2F)n(Cc2ccccc2)c1

MAK-UNK-0955449e-13
0.220

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CCOc1cc(-c2nnn(CC#N)n2)ccc1OC

MAR-TRE-a3327163-96
0.220

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CNCc1cc(-c2ccccc2F)n(Cc2c[nH]c3c(C#N)cnn3c2=O)c1

MAK-UNK-0955449e-27
0.219

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CSc1nc2ccccc2n1CCCC#N

MAR-TRE-a3327163-51
0.218

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CNCc1cc(-c2ccccc2F)n(CC/C=C/COC=O)c1

MAK-UNK-0955449e-10
0.215

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CC/C=C\Cn1cc(CNC)cc1-c1ccccc1F

MAK-UNK-0955449e-20
0.214

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CNCc1cc(-c2ccccc2F)n(C(=O)CCO)c1

MAK-UNK-0955449e-28
0.214

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O=S(=O)(/C=C/c1cccnc1)c1cccc(-c2ccccc2F)c1

AGN-NEW-891393a6-8
0.213

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Cc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-1c920f6f-79
0.213

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Fc1ccccc1-c1nc(Cc2ccncc2)co1

IND-SYN-8bc6954a-1
0.212

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CNCc1cc(-c2ccccc2F)n(C(C)c2ccccc2)c1

MAK-UNK-0955449e-14
0.212

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CNCc1cc(-c2ccccc2F)n(C(O)c2ccccc2)c1

MAK-UNK-0955449e-12
0.212

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Cn1c(=O)c2c(ncn2CCCC#N)n(C)c1=O

MAR-TRE-6c5ef77a-41
0.211

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CNCc1cc(-c2ccccc2F)n(Cc2ccccc2C)c1

MAK-UNK-0955449e-26
0.209

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O=C(CSc1nnc(-c2ccccc2F)o1)Nc1cccnc1Cl

MAR-TRE-3e4e6814-95
0.208

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O=c1[nH]c2c(-c3ccccc3F)sc(=S)n2c2ccccc12

MAT-POS-b5746674-43
0.207

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N#Cc1c(F)cccc1-c1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

SAD-SAT-bc31ec01-10
0.207

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CCNc1ccc(C#N)c(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)n1

MAK-UNK-148caf23-3
0.205

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CNCc1cc(-c2ccccc2F)n(S(=O)(=CCNc2ccc(C#N)cn2)c2cccnc2)c1

MAK-UNK-148caf23-14
0.205

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COc1ccc(-c2cc(O)n(CCC#N)n2)cc1

MAR-TRE-a3327163-63
0.205

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CNCc1cc(-c2ccccc2F)n(C2CCN(C(N)=O)C2)c1

MAK-UNK-0955449e-15
0.204

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1OC(=O)c1ccc(S(N)(=O)=O)cc1

MAK-UNK-de9577cf-15
0.204

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CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)c1CNc1ccc(C#N)cn1

MAK-UNK-148caf23-11
0.204

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-7
0.203

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Cc1sc2ncn(CCC#N)c(=O)c2c1C

MAR-TRE-1c920f6f-35
0.203

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CCC(=O)OC(C)n1cc(CNC)cc1-c1ccccc1F

MAK-UNK-0955449e-22
0.202

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N#Cc1cnc(SCC(=O)Nc2ccccc2F)nc1N

MAR-TRE-a3327163-46
0.202

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CCNc1cc(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)c(C#N)cn1

MAK-UNK-148caf23-2
0.202

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O=C(Cc1csc(-c2ccccc2F)n1)NCCc1c[nH]c2ccccc12

MAR-TRE-fd17a9b8-18
0.200

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COC(=O)c1ccc(S(=O)(=O)N(C)Cc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)cc1

MAK-UNK-de9577cf-2
0.200

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2CNc2ccc(C#N)cn2)c1

MAK-UNK-148caf23-15
0.200

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(CNc3ccc(C#N)cn3)c2)c1

MAK-UNK-148caf23-18
0.200

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(CNc3ccc(C#N)cn3)nc2)c1

MAK-UNK-148caf23-17
0.200

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COc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-a3327163-78
0.200

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(CNc3ccc(C#N)cn3)c2)c1

MAK-UNK-148caf23-16
0.198

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1CNc1ccc(C#N)cn1

MAK-UNK-148caf23-12
0.198

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N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O

GER-UNI-cfb91824-1
0.198

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CNCc1cc(-c2ccccc2F)c(S(=O)(=O)c2cccnc2)[nH]1

MAK-UNK-0955449e-29
0.198

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N#CCN1C(=O)c2ccccc2S1(=O)=O

MAR-TRE-1c920f6f-48
0.197

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CCNc1ccc(C#N)cc1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-5
0.196

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CC(CNc1ccc(C#N)cn1)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-9
0.196

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2CNc2ccc(C#N)cn2)c1

MAK-UNK-148caf23-19
0.196

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CNCc1cc(-c2ccccc2F)n(CC(N)c2ncc(C)c(C=O)n2)c1

MAK-UNK-0955449e-9
0.196

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Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.195

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N#CCCCn1c(=O)oc2ccccc21

MAR-TRE-0fda4e82-49
0.195

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CNCc1cc(-c2ccccc2F)n(S(=O)(=COC(=O)c2ccc(S(N)(=O)=O)cc2)c2cccnc2)c1

MAK-UNK-de9577cf-22
0.195

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N#Cc1ccc(NCCNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)nc1

MAK-UNK-148caf23-8
0.195

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CCNc1ncc(C#N)cc1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-4
0.195

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CCC(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)c1ccc(C#N)cn1

MAK-UNK-148caf23-6
0.195

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CNC(CNc1ccc(C#N)cn1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-10
0.195

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C[C@]1(c2cccc(CNc3ccc4nnc(-c5ccccc5F)n4n3)c2)NC(=O)NC1=O

VLA-UNK-c3e99b7a-1
0.194

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)nc2)c1

MAK-UNK-de9577cf-19
0.194

View
CNCc1cc(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)n1-c1cc[nH]n1

MAK-UNK-0955449e-30
0.194

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CNCc1cc(-c2ccccc2F)n(C(C)NC(=O)CCCNC(C)=O)c1

MAK-UNK-0955449e-2
0.194

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CNCc1cc(-c2ccccc2F)n(C(C(=O)NC)c2cccnc2)c1

MAK-UNK-0955449e-3
0.194

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N#CCCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O

MAR-TRE-6c5ef77a-6
0.193

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N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.192

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CC(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)Nc1ccc(C#N)cn1

MAK-UNK-148caf23-7
0.191

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N#CCCCn1cnc2sc3c(c2c1=O)CCCC3

MAR-TRE-1c920f6f-62
0.191

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CC(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)OC(=O)c1ccc(S(N)(=O)=O)cc1

MAK-UNK-de9577cf-11
0.191

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N#Cc1ccccc1OCCCn1ccnc1

MAR-TRE-0fda4e82-99
0.190

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N#Cc1ccc(S(=O)(=O)Cc2ccn(-c3c(F)cccc3F)n2)cc1C(F)(F)F

UNK-CYC-68f84b31-38
0.189

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CNCc1cc(-c2ccccc2F)n(COC2CCC(OC=O)CC2)c1

MAK-UNK-0955449e-17
0.189

View
N#Cc1ccccc1OCCn1cncn1

MAR-TRE-0fda4e82-95
0.188

View
CNCc1cc(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)n1-c1c(O)cc(C(=O)O)c(O)c1I

MAK-UNK-0955449e-31
0.188

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CCCSCC(=O)C(C#N)C(=O)Nc1ccccc1F

JOH-UNI-c7afdb96-9
0.186

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(OC(=O)c3ccc(S(N)(=O)=O)cc3)c2)c1

MAK-UNK-de9577cf-17
0.186

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)c2)c1

MAK-UNK-de9577cf-20
0.185

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Cc1c(F)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-90
0.185

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Cc1cc(N(CCC#N)C(=O)Cn2nnc3ccccc3c2=O)ccc1Cl

UNK-UNK-2ede4078-19
0.184

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2OC(=O)c2ccc(S(N)(=O)=O)cc2)c1

MAK-UNK-de9577cf-21
0.184

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Cn1c(=O)c2ccccc2n(CC#N)c1=O

MAR-TRE-0fda4e82-64
0.184

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CNCC1=CC(N(C(=O)C2CCN(C(=O)CCl)CC2)C(C)C)(S(=O)(=O)c2cccnc2)C(c2ccccc2F)=C1

MAK-UNK-8fdbca50-19
0.183

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CNCc1cc(-c2ccccc2F)n(S(=O)(=NS(=O)(=O)c2ccc3c(c2)N(C)CCC3)c2cccnc2)c1

MAK-UNK-9a6be56d-5
0.183

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 14:01:18 +0000