Molecule Details

ANT-OPE-8e6e7f4d-1 View Submission
CC(=O)N[C@H](C(=O)CC[N+](=O)[O-])[C@@H](C)O
Molecular Properties
SMILES:
CC(=O)N[C@H](C(=O)CC[N+](=O)[O-])[C@@H](C)O
MW: 218.09
Fraction sp3: 0.75
HBA: 5
HBD: 2
Rotatable Bonds: 6
TPSA: 109.54
cLogP: -0.89
Covalent Warhead: ✗
Covalent Fragment: ✗

nitro group

Oxygen-nitrogen single bond

Non-threevalent nitrogen double-bonded to oxygen

Ketones

Filter77_alkyl_NO2

aliphatic ketone not ring and not di-carbonyl

b-carbonyl quaternary nitrogen

Ketone

Long aliphatic chain

nitroalkane

CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)O

AAR-POS-d2a4d1df-42
0.321

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)O

MAT-POS-59e2c5d7-1
0.321

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CC(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O

MAR-TRE-e86a56b5-90
0.217

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CC(NC(=O)CCl)C1CC1

MAK-UNK-f983951f-16
0.216

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CC(=O)NC(C)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-8698005e-1
0.211

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CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C(C)C

CLI-TLC-0c07150b-1
0.207

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CSC(=O)[C@H](NCC(=O)CCc1ccccc1)[C@@H](C)O

LAU-FAC-8471e121-1
0.206

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CC(=O)NC(C(=O)NC(C#CBr)NC(=O)N(CC1C=C(C)C=N1)C(=O)Nc1ccccc1)[C@@H](C)O

MAT-CRI-83f800fc-1
0.204

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CC(=O)NC(CCC(=O)NC(=O)c1cncnc1)C(=O)O

MAR-TRE-e82e6c98-72
0.203

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CCC(CC)C(NC(C)=O)C1C(NC(=N)N)CC(C(=O)O)C1O

KEI-TRE-fa9ada3e-14
0.200

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CC(O)C(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-92
0.196

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C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O

SHA-THE-408e7524-3
0.196

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CS(=O)(=O)C1

MAK-UNK-1bb0b7ee-10
0.194

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CC(O)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-38
0.194

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CC(=O)CCc1ccccc1CC(=O)c1ccccc1

ERI-WAB-212bafa6-1
0.190

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CC(O)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-49
0.188

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CC(NC(=O)CCl)c1cc(Cl)ccc1O

DAV-CRI-3edb475e-3
0.188

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CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(Cl)cc12

ROB-UNI-b2e39629-6
0.187

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-63
0.186

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-fffca54f-96
0.186

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CC(=O)N[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-13
0.185

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CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

DAV-CRI-14a23e73-1
0.184

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CC(=O)N[C@H](C(=O)Nc1ccsc1)[C@@H](C)OCc1ccccc1

LAU-FAC-e2c8b4ad-1
0.184

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-58
0.183

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C[C@@H](NC(=O)CO)[C@H](CCC(=O)O)NC(=O)c1c2cccc1-2

JAR-IMP-dd656357-2
0.183

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CC(=O)NC(c1cc(F)cc(S(N)(=O)=O)c1)C(C)F

JON-UIO-066ce08b-13
0.182

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)Oc1ccccn1

MAK-UNK-1bb0b7ee-7
0.182

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CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O

MAR-TRE-e86a56b5-49
0.180

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CC(NC(=O)CCl)C1=CC(Cl)=CC2N=CCC12

DAV-CRI-eab5efcb-7
0.178

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CC(=O)NC(CC(N)=O)C(=O)NCC#CBr

AAR-POS-d2a4d1df-43
0.177

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

MAR-TRE-e86a56b5-64
0.177

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CC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(C)O

DAV-CRI-e1c2b579-1
0.176

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COC(=O)[C@H](Cc1ccc(OC)cc1)NC(C)=O

MAR-TRE-e86a56b5-83
0.175

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CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10
0.175

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CC(NC(=O)CCl)c1cc(O)cc(Cl)c1

DAV-CRI-3edb475e-2
0.175

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CC(=O)NC(CNS(C)(=O)=O)c1cccc(Cl)c1

WIL-LEE-1f71e281-7
0.174

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CC(=O)NC(CC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-97
0.174

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CC(=O)NC(C(=O)NC(C#CBr)NCN(CC1C=C(C)C=N1)C(=O)Nc1ccccc1)[C@@H](C)O

MAT-CRI-83f800fc-2
0.173

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CC(=O)NCc1ccc(S(N)(=O)=O)cc1

AAR-POS-0daf6b7e-45
0.172

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CC(C)NC(=O)N(C)CCN(C)C(=O)CCl

VIK-SYN-9a3d118a-7
0.172

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CC(NC(=O)CCl)c1cc(F)cc(Cl)c1

DAV-CRI-3edb475e-6
0.172

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CC(O)C(NC(=O)Cc1cncnc1)N(C)C

MAK-UNK-748f8b7a-12
0.172

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CC(=O)CC(=O)CCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-51
0.171

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)CN1CCCC1

VOL-CHA-d666e5ae-4
0.171

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CC(=O)NC(C(=O)NC(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1

DAV-CRI-25b90884-4
0.171

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CC(=O)NCCn1ccn(CCNC(C)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-52
0.169

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CC(C)CCc1ccccc1CC(=O)c1ccccc1

ERI-WAB-212bafa6-2
0.169

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CC(NC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-27
0.169

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CC(=O)C(C)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-43
0.169

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CC(O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-51
0.169

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CC(NC(=O)Cc1cncnc1)NC1COCC1O

MAK-UNK-748f8b7a-10
0.169

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CC(=O)NC(Cc1ccc(O)cc1)c1nnc(C(C)C)o1

VOL-CHA-d666e5ae-5
0.169

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C[C@H](NC(=O)CF)c1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-d28d79fe-5
0.169

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CC(=O)NC(Cc1ccc(O[C@H](C)[C@H](NC(C)=O)C(=O)NCC#CBr)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-27
0.169

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CC(=O)NC(CC(=O)O)C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-21
0.167

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CC(=O)NC(CCC(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1

DAV-CRI-25b90884-1
0.167

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CC(NC(=O)CCl)c1cc(Cl)cc(OC2C(=O)Nc3ccc(S(N)(=O)=O)cc32)c1

RIT-RIT-fdc869b4-1
0.167

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CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCc1ccc(Cl)cc1

NIC-BIO-7d400292-2
0.167

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CC(=O)NC(c1cccc(Cl)c1)c1nnc(C)s1

WIL-LEE-1f71e281-3
0.167

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C[C@H](NC(=O)CO)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-7
0.167

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CC(NC(=O)CCl)c1cc(Cl)cc2c1CC=CC2

DAV-CRI-eab5efcb-1
0.167

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1CC(NC(=O)CS(N)(=O)=O)C(C)O

MAK-UNK-af83ef51-15
0.165

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CC(=O)NC(C#CC(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1

DAV-CRI-25b90884-3
0.165

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CC(=O)[C@H](NC(=O)CF)c1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-d28d79fe-7
0.165

View
CC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-43
0.164

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CC(=O)NC(CCCCn1ccn(C)c1=[Au+]Cl)C(=O)O

MAR-TRE-4f39ef4a-74
0.164

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Cl)cc1

NIC-BIO-a68395b7-3
0.164

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Br)cc1

NIC-BIO-a68395b7-5
0.164

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CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1

MAR-UCB-195bc32d-27
0.164

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CCOC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O

MAR-TRE-e86a56b5-9
0.164

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CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-81
0.164

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CC(NC(=O)CCl)c1cccc2ccccc12

AAR-POS-d2a4d1df-39
0.164

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CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1

MAR-UCB-195bc32d-25
0.164

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CC(NC(=O)CCl)c1cc(Cl)ccc1Oc1cccc(S(N)(=O)=O)c1

STU-CHA-91df9a40-1
0.163

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CCCCOc1ccc(NC(=O)Nc2ncc([N+](=O)[O-])s2)cc1

GAB-FAC-da17721d-1
0.163

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CC(=O)NC(/C=C/C(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1

DAV-CRI-25b90884-2
0.163

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CC(=O)NCCc1cn(C)c2c(C(C)NC(=O)CCl)cccc12

TAM-UNI-d1c3dd9f-24
0.163

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COC(=O)[C@@H](Cc1ccc(O)cc1I)NC(C)=O

MAR-TRE-e86a56b5-34
0.162

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CC(=O)NCCc1c[nH]c2c(C(C)NC(=O)CCl)cc(F)cc12

JOK-SYG-b7365cd7-1
0.160

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COC(=O)C(CCCCn1ccn(C)c1=[Au+]Cl)NC(C)=O

MAR-TRE-4f39ef4a-82
0.160

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CN(C)CC(NC(=O)CCl)c1cccc(Cl)c1

DAV-CRI-3edb475e-5
0.159

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CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.159

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CC(NC(=O)CCl)c1ccccc1CNC(=O)N1CCOCC1

TAM-UNI-d1c3dd9f-21
0.159

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)OC1CCCN(Cc2ccccc2)C1C

MAK-UNK-1bb0b7ee-13
0.158

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CC(NC(=O)C(N)=O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-2
0.158

View
CNC(=O)C(CCCCn1ccn(C)c1=[Au+]Cl)NC(C)=O

MAR-TRE-4f39ef4a-45
0.158

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OCC1CN(Cc2ccccc2)CCO1

MAK-UNK-a7992eb3-21
0.158

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CCC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(C)=O

DAV-CRI-e1c2b579-6
0.158

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)OCC1(c2ccccn2)CCCC1

MAK-UNK-1bb0b7ee-3
0.157

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CC/C(=C\C=O)C(NC(=O)NC1CC1)C(=O)NC(C)=O

JAL-FNM-6aee6781-1
0.157

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CC(=O)NC(CC(=O)n1ccn(C)c1=[Au+]Cl)C(=O)O

MAR-TRE-4f39ef4a-69
0.157

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CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCc1cccc(Cl)c1

NIC-BIO-7d400292-3
0.157

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CCCC(=O)NC(CC)Cc1ccccc1

ALE-UNK-fca05062-6
0.156

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CC(C)[C@H](NCC#N)C(=O)N1CCOCC1

MAK-UNK-be3f299e-5
0.156

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CC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(O)CO

DAV-CRI-e1c2b579-7
0.156

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(Cl)c1

TRY-UNI-9f475305-11
0.156

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CC(CC(=O)O)n1ccn(C(C)CC(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-43
0.155

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CC(N)C(=O)NC(C)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-36
0.155

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CC(=O)NC(CC(N)=O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-25
0.155

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CC(=O)N[C@H](Cc1ccc2c(c1)OCO2)C(=O)O

MAR-TRE-e86a56b5-54
0.155

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Discussion:

Contributor: Anthony Sama, Open Source Mycetoma - Sun, 19 Jul 2020 22:55:09 +0000