Molecule Details

BAR-COM-4e090d3a-18 View Submission
CC1(C(=O)NCC(NC(=O)CCc2cnn[nH]2)c2ccccc2)CC1
Molecular Properties
SMILES:
CC1(C(=O)NCC(NC(=O)CCc2cnn[nH]2)c2ccccc2)CC1
MW: 341.415
Fraction sp3: 0.44
HBA: 4
HBD: 3
Rotatable Bonds: 8
TPSA: 99.77
cLogP: 1.5111
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine Extended REAL: m_275592____14114784____14141186____14134054

Long aliphatic chain

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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O=C(CCc1cnn[nH]1)NC(CNC(=O)C1CCC1)c1ccccc1

BAR-COM-4e090d3a-25
0.650

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O=C(CCc1cnn[nH]1)NC(Cn1cccn1)c1ccccc1

BAR-COM-4e090d3a-30
0.518

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O=C(CCc1cncnc1)NC(CNC(=O)C1CC1)c1ccccc1

BAR-COM-4e090d3a-67
0.438

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Cc1ccnn1CC(=O)NCC(NC(=O)C(C)C#N)c1ccccc1

BAR-COM-0f94fc3d-7
0.327

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O=C(CCc1c[nH]nn1)NC(Cn1cccn1)c1ccccc1

LON-WEI-8f408cad-6
0.303

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CC(=O)N1CCCC1C(=O)NCC(NC(=O)Cn1cncn1)c1ccccc1

BAR-COM-4e090d3a-59
0.284

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CNC(=O)CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-11
0.275

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O=C(CCn1ccnn1)NC(CN1CCOCC1)c1ccccc1

BAR-COM-4e090d3a-45
0.272

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COc1cccc(CC(NC(=O)c2cncnc2)c2ccccc2)c1

MAR-TRE-9d18ae8c-24
0.252

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O=C(NC(CN1CCCC1=O)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-90
0.248

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Cn1ccnc1CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-93
0.248

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COC(=O)C(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-95
0.247

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-50
0.247

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C[C@@H](NC(=O)c1ccccc1NC(=O)CCl)c1ccccc1

MAR-TRE-6a44bbf2-57
0.245

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

MAR-TRE-4f781e27-4
0.242

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CCc1cnn(C)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CNS(N)(=O)=O)c1ccccc1

CHA-KIN-bfe9b535-3
0.238

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CC(c1ccccc1)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-35
0.237

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O=C(NC(CC(O)c1ccccc1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-48
0.237

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O=C(O)CC(Nc1c[nH]nc1CCl)c1ccccc1

MAR-TRE-423310b6-62
0.234

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CC1(CSc2ccccc2C(=O)Nc2cccnc2)NC(=O)NC1=O

MAR-TRE-2fd8122f-73
0.234

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O=C(CCc1cnc(OP(=O)(O)O)nc1)Nc1ccccc1

LIL-FNM-e1865f24-1
0.232

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Cc1ccn(CC(=O)NCc2nccn2CCc2ccccc2)c(=O)c1

BAR-COM-0f94fc3d-4
0.231

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O=C(NC(Cc1ncc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-6
0.230

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Cc1nn(C)c(NC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CNS(N)(=O)=O)c2ccccc2)c1Cl

CHA-KIN-bfe9b535-7
0.230

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Cc1noc(CC(NC(=O)NC(c2cncc(Br)c2)C2CC2)c2ccccc2)n1

BAR-COM-4e090d3a-46
0.228

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CC[C@@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1

AAR-UNI-c25c2f1e-75
0.228

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NS(=O)(=O)NCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1cc2ccccc2cn1)c1ccccc1

CHA-KIN-bfe9b535-6
0.228

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CC(NC(=O)NC(Cc1nccn1C)c1ccccc1)c1ncco1

BAR-COM-4e090d3a-28
0.226

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CC(=O)c1ccc(F)cc1NC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CNS(N)(=O)=O)c1ccccc1

CHA-KIN-bfe9b535-9
0.226

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Cc1cccc(NC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CNS(N)(=O)=O)c2ccccc2)n1

CHA-KIN-bfe9b535-2
0.225

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

AAR-UNI-c25c2f1e-33
0.224

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O=C(NCCC(c1ccccc1)c1ccccc1)c1cnccn1

AUS-ARG-7cfdce8f-13
0.223

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.222

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Cn1nncc1CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C

BAR-COM-655b106d-1
0.222

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

MAR-TRE-799db12b-50
0.222

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Cn1nncc1CC(=O)NC(c1ccccc1)c1nc2ccccc2n1C

BAR-COM-4e090d3a-6
0.222

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N#Cc1ccc(NC(=O)CSc2cnn[nH]2)cc1

MAR-TRE-0fda4e82-11
0.221

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Cn1cc(Cl)c(NC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CNS(N)(=O)=O)c2ccccc2)n1

CHA-KIN-bfe9b535-4
0.220

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CC(=O)NCC(OC(=O)c1cncc2ccccc12)c1ccccc1

UNK-UNK-2ede4078-104
0.219

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O[C@@H](CNc1ccccn1)c1ccccc1

SRE-UNK-d6ec0668-1
0.218

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O[C@H](CNc1ccccn1)c1ccccc1

SRE-UNK-f31cebfc-1
0.218

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NCC(CC(=O)O)c1ccccc1

VLA-UNK-b5cf542b-1
0.218

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N[C@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)c1ccccc1

MAR-TRE-04c86cea-19
0.218

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CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1

HAO-BIO-c9aafde3-4
0.217

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Cc1ccccc1C(C(=O)NCC(O)Cn1ccnn1)c1ccccc1

BAR-COM-4e090d3a-12
0.217

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C[C@@H](CNC(=O)NCc1ccccc1NC(=O)NC1CC1)c1ccccc1

AAR-UNI-c25c2f1e-38
0.217

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CS(=O)(=O)NCC(CC(=O)Nc1cccnc1)c1ccccc1

TAM-UNI-c140e31a-10
0.216

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O=C(NC(C(=O)Nc1cc[nH]n1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-26
0.216

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CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-27
0.215

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CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-46
0.215

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CS(=O)(=O)NC[C@@H](C(=O)N1CCOc2ccncc21)c1ccccc1

DAN-RED-da448e80-4
0.214

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NS(=O)(=O)NCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1ccsc1)c1ccccc1

CHA-KIN-bfe9b535-1
0.214

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NS(=O)(=O)NCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1c(F)cc(F)cc1F)c1ccccc1

CHA-KIN-bfe9b535-8
0.214

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CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(c1ccccc1)N1CCN(C)CC1

NJA-MAN-b9fb953f-8
0.214

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CC(CNC(=O)CC(O)(c1nccn1C)C(F)(F)F)c1ccccc1

TAT-ENA-80bfd3e5-40
0.214

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C[C@@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-12
0.213

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C[C@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-11
0.213

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.213

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.213

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Cc1cccc(Cl)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CNS(N)(=O)=O)c1ccccc1

CHA-KIN-bfe9b535-5
0.213

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CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-55
0.213

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Cc1ccncc1NC(=O)C(F)c1ccccc1

ABI-SAT-4d06482b-1
0.213

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O=C(CCl)NCCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-44
0.213

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NC[C@@H](CCc1cncc(CO)c1)c1ccccc1

CHA-KIN-6a7389f6-1
0.213

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O=C(Nc1cc(F)ccc1F)C(=O)NC(CO)c1ccccc1

WIL-UNI-1faa9b10-4
0.212

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Cc1cc(O)nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1

MAR-TRE-f5c2d31c-84
0.212

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CN1CCC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

GIA-UNK-20b63697-5
0.212

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O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.212

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Cn1c([C@@H](NC(=O)Cc2cnnn2CN2CCC2)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-6
0.212

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O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cnccn1

RED-RED-10c9212c-54
0.211

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Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.211

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Cn1c([C@@H](NC(=O)Cc2cnnn2CN)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-5
0.211

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Cc1c(N)cncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-14
0.211

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Cc1c(O)cncc1NC(=O)C(C)c1ccccc1

BEN-DND-93268d01-16
0.211

View
C[C@@H](NC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21)c1ccccc1

MAR-TRE-3e4e6814-1
0.210

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Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

WIL-WAB-6ef46ddb-1
0.210

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Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

PET-SGC-d5b502b1-1
0.210

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CNC(=O)Cn1cc(CC(=O)Nc2cncc3ccccc23)ccc1=O

RAL-THA-065e0743-1
0.209

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O=C(NCC1=[SH]C=CC1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-21
0.209

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COCC1(C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)CCNCC1

MAR-TRE-7f7bb9f0-75
0.209

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O=C(Cc1ccccc1OC1CCOC1)OCc1cnn[nH]1

BAR-COM-4e090d3a-50
0.209

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CNCn1nncc1CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C

BAR-COM-655b106d-7
0.209

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CCc1nnc2c(=O)n(CC(=O)N[C@@H](C)c3ccccc3)c3cccnc3n12

MAR-TRE-4b834d9a-87
0.209

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Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)N[C@@H](C)c3ccccc3)c3cccnc32)cc1

MAR-TRE-f6f5f473-40
0.209

View
CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2

MAR-TRE-fffca54f-75
0.208

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Cc1ccncc1NC(=O)CCc1ccn[nH]1

MAT-POS-590ac91e-17
0.208

View
CC1(c2ccc(N(C(=O)c3ccco3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)CC1

PET-UNK-48ab5cd7-5
0.208

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COC(=O)CCC(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-80
0.208

View
C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@H](O)c1ccccc1

MED-COV-4280ac29-26
0.208

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Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-2
0.208

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CCn1c(=O)c(=O)n(CC(=O)N[C@H](C)c2ccccc2)c2cccnc21

MAR-TRE-3e4e6814-3
0.208

View
CS(=O)(=O)NCC(Nc1ccc(O)cc1Oc1cccnc1)c1ccccc1

MAK-UNK-f0bfc2e0-3
0.207

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CN1CCN(C(=O)CCl)CC1)c1ccccc1

NIM-UNI-ed9fc491-4
0.207

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CC(=O)NCCc1ccncc1N(CC(=O)NC1CC1)C(=O)Nc1ccccc1

SIM-SYN-a98e6a07-4
0.207

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O=C(Nc1cncc2ccccc12)C1CCN(Cc2cnn[nH]2)c2ccc(Cl)cc21

RAL-THA-8416115c-14
0.206

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

MAR-TRE-66ac689e-18
0.206

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-12211982-6
0.206

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-a533afbc-6
0.206

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Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CCCCC2=O)cn1

MAR-TRE-f6f5f473-8
0.206

View
CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-40
0.205

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Discussion:

Contributor: Bart Lenselink, compchemist - Thu, 26 Mar 2020 20:42:39 +0000