Molecule Details

TAT-ENA-80bfd3e5-33 View Submission
O=C(Nn1cnc2ccccc21)c1oc2ccccc2c1CSc1nnc[nH]1
Molecular Properties
SMILES:
O=C(Nn1cnc2ccccc21)c1oc2ccccc2c1CSc1nnc[nH]1
MW: 390.09
Fraction sp3: 0.05
HBA: 7
HBD: 2
Rotatable Bonds: 5
TPSA: 101.63
cLogP: 3.58
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine SCR: Z198292328
Enamine REAL: Z198292328
Mcule: MCULE-8759086181
MolPort: MolPort-005-541-686

Singel acyclic N-N bonds

O=C(Nn1cnc2ccccc21)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-1
0.339

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O=C1CC(C(=O)Nn2cnc3ccccc32)c2cc(Br)ccc2N1

BAR-COM-0f94fc3d-37
0.327

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O=C(Cc1cc(Cl)cc(Cl)c1)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-12
0.327

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O=C(NCc1cccc(COc2ccccc2)c1)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-42
0.324

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O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21

JAN-GHE-5a013bed-2
0.324

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COc1cc(Cl)cc(OC(=O)Nn2cnc3ccccc32)c1

JAN-GHE-f4ca5a00-7
0.321

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CCN(CC)c1ccc(CNC(=O)Nn2cnc3ccccc32)cc1

BAR-COM-0f94fc3d-10
0.318

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O=C(Nn1cnc2ccccc21)C(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-bad7201a-8
0.311

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O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)Nn1cnc2ccccc21

KRI-MAR-d2e3ef86-2
0.310

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COc1cc(Cl)cc(CC(=O)Nn2cnc3ccccc32)c1

MAT-POS-3b92565d-11
0.309

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O=C(Nn1cnc2ccccc21)C(F)(F)c1cccc(Cl)c1

BAR-COM-0f94fc3d-24
0.308

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O=C(NC1CCOc2ccc(F)cc21)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-8
0.302

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N#CCOc1cccc(CC(=O)Nn2cnc3ccccc32)c1

BAR-COM-0f94fc3d-32
0.301

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CCCCN(C(=O)Nn1cnc2ccccc21)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-9
0.301

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O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc43)c2)N1

MAT-POS-c478e61b-1
0.300

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O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc43)c2)N1

MAT-POS-3b92565d-12
0.300

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COc1ccc(Cl)cc1CC(=O)Nn1cnc2ccccc21

MAT-POS-3b92565d-10
0.300

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O=C(NC1CCOc2ccc(Br)cc21)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-29
0.299

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CN(C)c1ccc(C(Cc2ccsc2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-a3de0cb1-7
0.299

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CNc1ccc(N(C(=O)Nn2cnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-8
0.296

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O=C(Nn1cnc2ccccc21)C(Cc1ccsc1)c1ccc(N2CCCCC2=O)cc1

ALP-POS-8ed8d9ec-14
0.294

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O=C(Nn1cnc2ccccc21)N1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-3
0.293

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O=C1CC(Oc2cc(Cl)cc(C(CCc3ccccc3)C(=O)Nn3cnc4ccccc43)c2)N1

MAT-POS-c478e61b-2
0.288

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O=C(Nn1cnc2ccccc21)C(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1

ALP-POS-a3de0cb1-12
0.281

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COc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-8ed8d9ec-3
0.281

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CCC(=O)Nc1ccc(N(Cc2ccoc2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-bad7201a-7
0.274

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Cn1ccc(CN(C(=O)Nn2cnc3ccccc32)c2ccc(N3CCCCC3)cc2)c1

ALP-POS-8ed8d9ec-9
0.266

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O=C(NCc1c(Cl)oc2ccccc12)c1cncnc1

MAR-TRE-4f781e27-100
0.262

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CC(CO)(Cn1cnc2ccccc21)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-45
0.246

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O=C(Nn1cnc2ccccc2c1=O)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-2
0.244

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O=C(NC(Cn1cnc2ccccc21)c1ccc(F)cc1)c1cncnc1

MAR-TRE-92684b97-49
0.242

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N#Cc1ccc(NC(=O)CSc2nnc[nH]2)cc1

MAR-TRE-0fda4e82-14
0.236

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O=C(CCNC(=O)c1c[nH]c2ccccc12)Nc1ccc(-n2cnc3ccccc32)cc1

IAN-BAS-5394d4c4-1
0.229

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CCCC(C(=O)Nn1cnc2ccccc2c1=O)c1cc(Cl)cc(OC2CC(=O)N2)c1

JAN-GHE-74b8b0cb-2
0.224

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O=C(Nc1nncn1C1CC1)c1cccc2ccccc12

ANT-OPE-bf404da3-1
0.223

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CCCCN(C(=O)Nn1cnc2ccccc2c1=O)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-10
0.223

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COc1cc(Cl)cc(OC(=O)Nn2cnc3ccccc3c2=O)c1

JAN-GHE-f4ca5a00-8
0.222

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O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc2c1=O

JAN-GHE-5a013bed-3
0.219

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O=C(NNc1nc2ccccc2o1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-4
0.218

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O=C(CCCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-97
0.218

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O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc4c3=O)c2)N1

JAN-GHE-74b8b0cb-1
0.217

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Fc1ccc(Cn2cnc3ccccc32)cc1

MAT-POS-162a9720-10
0.216

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O=C(CSc1ccccn1)N(c1nnc[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-29
0.215

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-11
0.214

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

JIN-POS-6dc588a4-1
0.214

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-13
0.214

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-61
0.214

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O=C(CCn1cnc2ccccc21)Nc1cccc2ncccc12

TAT-ENA-80bfd3e5-19
0.212

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CNc1ccc(N(C(=O)Nn2cnc3ccccc3c2=O)c2cccc(Cl)c2)cc1

MAT-POS-06036648-7
0.211

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CC1CCN(C(=O)Cn2nnc3ccccc32)CC1

ANT-DIA-62e4526e-1
0.211

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NC(=O)CSc1nc(SCC(N)=O)c2ccccc2n1

MAR-TRE-f5c2d31c-30
0.210

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O=C(Nn1cnc2ccccc2c1=O)N1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-5
0.206

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O=C(Nn1cnc2ccccc2c1=O)C1COc2ccc(Cl)cc2C1

UNK-UNK-2ede4078-25
0.206

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O=C(Nn1cnc2ccccc2c1=O)C1COc2ccc(Cl)cc2C1

KRI-MAR-d2e3ef86-19
0.206

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O=c1oc(Nc2ccccc2)nc2ccccc12

LON-WEI-5e7d1b3e-72
0.204

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O=c1oc(Nc2ccccc2)nc2ccccc12

LON-WEI-4d77710c-72
0.204

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O=c1oc(Nc2ccccc2)nc2ccccc12

MAT-POS-ea426761-13
0.204

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

SAN-PRS-3c4a6997-10
0.202

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O=C(Cn1nnc2ccccc21)NCc1cccs1

MAR-LAB-ca4662a6-8
0.202

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O=C(NC(Cc1nnc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-4f781e27-4
0.202

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N#Cc1cncc(NC(=O)Cn2cnc3ccccc32)c1

BEN-DND-61647d40-3
0.202

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O=C(CSCc1nc(O)c2ccccc2n1)Nc1cccnc1

MAR-TRE-04c86cea-71
0.202

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Cn1c(=O)n(CCNC(=O)Nc2nncn2C2CC2)c2ccccc21

ADA-UCB-b1b30a00-9
0.202

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O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1ccccc1

MAR-TRE-74c6519b-27
0.202

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O=C(Cn1cnc2ccccc2c1=O)NCCc1c[nH]c2ccc(Cl)cc12

MAR-TRE-fd17a9b8-41
0.202

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CC(=O)NCCc1c[nH]c2c(Nc3nc4ccccc4o3)cc(F)cc12

GAB-REV-4a4e2ff3-18
0.202

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O=C(Nc1cncc2ccccc12)C1(Cn2cnc3ccccc32)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-1
0.200

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O=C(NCc1nc2ccccc2c(=O)[nH]1)C1CC(=O)N(Cc2ccncc2)C1

MAR-TRE-c8530538-4
0.200

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O=C(O)Cn1c(=O)c(=O)[nH]c2ncccc21

MAR-TRE-67513f76-26
0.200

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CC(=O)NCCc1cn(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc12

DUN-NEW-f8ce3686-6
0.198

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CC(=O)NCCn1cc(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc21

DUN-NEW-f8ce3686-7
0.198

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O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1cccs1

MAR-TRE-4b834d9a-61
0.197

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N#Cc1c(NC(=O)CSc2nnc[nH]2)sc2c1CCCC2

MAR-TRE-1c920f6f-21
0.197

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O=C(CSc1nc2ccccc2o1)NCCSCc1ccco1

MAT-POS-ea426761-4
0.197

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O=C(Cc1c[nH]c2ncccc12)N1CCN2CCC2C1

SAD-SAT-f25ee457-5
0.195

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

SAN-PRS-3c4a6997-12
0.194

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Cc1ccccc1CNC(=O)Cn1c(=O)c2nncn2c2ncccc21

MAR-TRE-b77b7921-29
0.194

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CCn1cc(CC(=O)Nc2cccnc2F)c2ccccc21

BAR-COM-0f94fc3d-57
0.193

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NC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-2
0.193

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O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1

IND-SYN-6c8299e8-1
0.193

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N#CCSc1ncnc2c1oc1ccccc12

MAR-TRE-0fda4e82-7
0.193

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O=C1CC(C(=O)NCCCn2cnc3ccccc32)c2ccc(F)cc2N1

TAT-ENA-80bfd3e5-12
0.193

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N#Cc1nc2ccccc2n1CC(=O)NCc1ccc2c(c1)CCC(=O)N2

MAR-TRE-fd17a9b8-51
0.192

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O=C(CC1CCOc2ccc(Cl)cc21)n1[nH]c(=O)c2ccccc21

NAU-LAT-28398581-1
0.192

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COc1cc(CNC(=O)Cc2ncc[nH]2)c2ccccc2n1

BAR-COM-4e090d3a-22
0.192

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Cn1nc2ccccc2c1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-63
0.191

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CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CSc1nc2ccccc2o1

TAT-ENA-80bfd3e5-6
0.191

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O=C(NCc1coc2ccccc12)C1CCc2nnc(-c3ccc(O)cc3)n2C1

ERI-BAS-37e2bb46-1
0.191

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NC(=O)C1CCN(c2nc(NCCCO)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-23
0.190

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CC(C)C(NC(=O)c1nc2ccccc2c(=O)[nH]1)c1cccnc1

MAR-TRE-c8530538-76
0.190

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N#CCn1c(=O)oc2ccccc21

MAR-TRE-1c920f6f-23
0.190

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CNC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-4
0.190

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O=C(Nc1cncc2ccccc12)C1(Cn2cnc3ccccc32)CCNc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-6
0.189

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CC(NC(=O)c1cncnc1)c1coc2ccccc12

MAR-TRE-8190bb11-98
0.189

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CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O

GER-UNI-9e096ee1-1
0.189

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O=C(O)C1CN(C(=O)Cc2c[nH]c3ncccc23)CCO1

MAR-TRE-3159af1a-90
0.189

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CC1CN(C(=O)Cc2c[nH]c3ncccc23)CC(C(=O)O)O1

MAR-TRE-3159af1a-40
0.189

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccccc12

DUN-NEW-f8ce3686-13
0.189

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O=C(NC(Cc1coc2ccccc12)C(=O)O)c1cncnc1

MAR-TRE-92684b97-5
0.188

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O=C(NC1CCOc2ccc(Cl)cc21)n1[nH]c(=O)c2ccccc21

NAU-LAT-28398581-2
0.188

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Discussion:

Contributor: Tatiana Matviyuk, Enamine - Wed, 24 Jun 2020 20:29:01 +0000