Molecule Details

JUA-UNI-a9dfaed1-3 View Submission
C=CC(=O)NCc1ccccc1S(=O)(=O)NC
Molecular Properties
SMILES:
C=CC(=O)NCc1ccccc1S(=O)(=O)NC
MW: 254.311
Fraction sp3: 0.18
HBA: 3
HBD: 2
Rotatable Bonds: 5
TPSA: 75.27
cLogP: 0.3969
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Source
MolPort: MolPort-047-476-061
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 99.0
Order Status
Shipped: 2020-09-01

Hetero_hetero

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

AAR-POS-0daf6b7e-10

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C=CC(=O)NCc1ccccc1S(=O)(=O)NC(C)(C)C

JUA-UNI-a9dfaed1-2
0.717

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CCC(=O)NCc1ccccc1S(=O)(=O)NC

JUA-UNI-b93289a4-3
0.686

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CCC(=O)NCc1ccccc1S(=O)(=O)NC(C)(C)C

JUA-UNI-b93289a4-2
0.483

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

AHN-SAT-de2502ba-2
0.319

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

MAR-TRE-6a44bbf2-30
0.319

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C=CC(=O)NCc1cc2ccccc2cn1

LON-WEI-af038623-2
0.313

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-20
0.311

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

SAD-SAT-65574d3f-8
0.311

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-12
0.311

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)Nc1cccnc1

SAD-SAT-135344c3-3
0.305

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)c1cncnc1

MAR-TRE-66ac689e-47
0.300

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1cccnc1

SAD-SAT-135344c3-1
0.294

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cncnc1

MAR-TRE-799db12b-64
0.289

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C=CC(=O)NCc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-4
0.286

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C=CC(=O)NCc1ccc(C(C)NC(=O)OC(C)(C)C)cc1

VIJ-CYC-1a381570-10
0.280

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-8
0.274

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C=CC(=O)NCc1cnccc1CCNC(=O)NC1CCCCC1

LON-WEI-af038623-1
0.274

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C=CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1

SAD-SAT-2ceae68f-9
0.273

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C=CC(=O)NCCc1ccc(S(N)(=O)=O)cc1

SAD-SAT-1f400d17-7
0.269

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O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-7
0.267

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C=CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCN(C)C

JUA-UNI-a9dfaed1-6
0.267

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C=CC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1

SAD-SAT-2ceae68f-3
0.264

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C=CC(=O)NCc1ccc(-c2nc3ccccc3s2)o1

AHN-SAT-324b361c-1
0.259

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-6
0.258

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C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1

SAD-SAT-b55127ae-2
0.256

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CS(=O)(=O)NCCc1ccccc1O

ANT-DIA-b7f58f21-3
0.254

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N#CCNC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-4
0.250

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C=CC(=O)NC(C(=O)NCc1ccccc1)c1cccnc1

NIM-UNI-bb9030bf-1
0.250

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1ccccc1)c1cccnc1

NIM-NMI-8bb27a2b-10
0.247

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C=CC(=O)NCc1ccc(C(=O)NCc2cc(C)cc3c(C)c(C)[nH]c23)cc1

JUA-UNI-bc099708-2
0.247

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C=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC)c1cccnc1

NIR-WEI-f9286bb6-3
0.247

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C=CC(=O)NC1CC(OCc2ccccc2)C1(C)C

DAV-IMP-59dd6621-7
0.247

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C=CC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)cc1

SAD-SAT-f0a2747f-1
0.244

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C=CC(=O)NC(C(=O)NCC)c1cccnc1

NIM-UNI-bb9030bf-4
0.243

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CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1C

MAR-TRE-6a44bbf2-93
0.243

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C=CC(=O)NCC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1

JUA-UNI-a9dfaed1-1
0.241

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C=CC(=O)NC(C(=O)NCc1ccc(Br)cc1)c1cccnc1

NIM-UNI-bb9030bf-3
0.241

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C=CC(=O)Nc1ccccc1Nc1cnccc1C

LON-WEI-af038623-7
0.240

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C=CC(=O)N1CCN(S(C)(=O)=O)CC1c1ccccc1

NAU-LAT-f723e322-4
0.240

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C=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC(C)(C)C)c1cccnc1

NIR-WEI-f9286bb6-2
0.239

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C=CC(=O)NCCC(=O)N1CCN(C(=O)c2cccnc2Cl)CC1

SAD-SAT-b55127ae-8
0.238

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C=CC(=O)NCCC(=O)N1CCOC(c2ccc(Cl)s2)C1

SAD-SAT-2ceae68f-10
0.238

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CNS(=O)(=O)c1cc2c(cc1OCc1ccccc1)OCO2

ROD-UFR-d767f115-1
0.237

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CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CCl

MAR-TRE-6a44bbf2-11
0.237

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C=CC(=O)NC(C(=O)NCCC)c1cccnc1

NIM-UNI-bb9030bf-6
0.237

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCC(C)C)c1cccnc1

NIM-NMI-8bb27a2b-4
0.234

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccccc1)c1cccnc1

LON-WEI-adc59df6-40
0.234

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C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1ccccc1Cl

MED-COV-4280ac29-22
0.233

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C=CC(=O)NC(C(=O)NC(C)C)c1cccnc1

NIM-UNI-bb9030bf-5
0.233

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C=CC(=O)Nc1c(Cl)cccc1CC(=O)Nc1cccnc1C

AGN-NEW-cce853d0-2
0.233

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CS(=O)(=O)NCCc1ccccc1C(=N)N

MAK-UNK-27459e11-8
0.232

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C=CC(=O)Nc1cncc2ccccc12

LON-WEI-af038623-3
0.232

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C=CC(=O)NCc1ccc(C(=O)N2CCN(Cc3cc(F)ccc3OC)CC2)cc1

SAD-SAT-f0a2747f-8
0.232

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.231

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1ccc(Cl)cc1)c1cccnc1

NIM-NMI-8bb27a2b-13
0.230

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C=CC(=O)NCc1ccnc(N2CCOC(C)C2)c1

AHN-SAT-02ef6d10-8
0.230

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

MAR-TRE-6a44bbf2-8
0.230

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

AAR-POS-d2a4d1df-34
0.230

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

DRR-IMP-dff87f5e-5
0.230

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C=CC(=O)NCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1

SAD-SAT-f0a2747f-2
0.229

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C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)[C@H]1C[C@H](c2ccccc2C)C1

LON-WEI-adc59df6-98
0.229

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CC(C)(C#N)NC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-6
0.229

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CS(=O)(=O)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-66ac689e-30
0.228

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C=CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCOCC1

SAD-SAT-f0a2747f-5
0.228

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CC(C(=O)O)c1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-25
0.228

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCC(=O)OC(C)(C)C)c1cccnc1

NIM-NMI-8bb27a2b-5
0.227

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1cccnc1)c1cccnc1

LON-WEI-adc59df6-28
0.226

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CN1C(=O)[C@@H](CC(=O)NCc2ccccc2F)Sc2ncccc21

MAR-TRE-4b834d9a-85
0.226

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O=C(NCc1ccccc1Cn1cncn1)c1cncnc1

MAR-TRE-8190bb11-82
0.225

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O=C(CCl)NCc1ccccc1CS(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-34
0.225

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COC(=O)CCc1ccccc1CNC(=O)c1cncnc1

MAR-TRE-92684b97-54
0.225

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C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@@]1(O)CN2CCC1CC2

JUA-UNI-a9dfaed1-4
0.225

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CCN1CCN(Cc2ccccc2CNC(=O)[C@@]2(C)CCN2C(=O)OC(C)(C)C)CC1

FRA-BIO-8bf1eac9-3
0.225

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O=C(CC1C=CS(=O)(=O)C1)NCc1ccccc1Cl

MAK-UNK-752736de-4
0.224

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C#CCNC(=O)N1CCN(C(=O)C=C)c2ccccc21

DAV-IMP-59dd6621-26
0.224

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O=C(CCl)Nc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-50
0.222

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.222

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1cccc(Cl)c1)c1cccnc1

NIM-NMI-8bb27a2b-14
0.221

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C=CC(=O)NC(=O)CNc1ccc(Cl)c(Cc2nc(NCC)ccc2F)c1

BEN-VAN-ed886787-19
0.221

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCC(=O)OC)c1cccnc1

NIM-NMI-8bb27a2b-11
0.221

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccncc1)c1cccnc1

LON-WEI-adc59df6-36
0.221

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCN(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-9
0.221

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1ccccc1

ERI-UCB-fbdd3ea1-24
0.221

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NS(=O)(=O)c1ccc(F)c(CNS(=O)(=O)c2ccccc2F)c1

WIL-UNI-1faa9b10-27
0.221

View
O=C(O)Cc1ccccc1CS(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-73
0.221

View
CS(=O)(=O)NCCc1ccccc1CC(=N)N

MAK-UNK-27459e11-7
0.221

View
C=CC(=O)NC(C(=O)NCc1ccc2ccccc2c1)c1cccnc1

NIM-UNI-bb9030bf-8
0.220

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)CC)c1cccnc1

LON-WEI-adc59df6-31
0.220

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N#Cc1ccccc1CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-46
0.220

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

MED-COV-4280ac29-26
0.220

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CN(C)C/C=C/C(=O)NCc1c[nH]c2ccccc12

ANT-OPE-ab37bd51-2
0.220

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NC(=O)c1cc(NC(=O)C(=O)NCc2ccccc2F)ccc1F

WIL-UNI-1faa9b10-28
0.220

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C=CC(=O)NCCCNc1cccc2cnccc12

LON-WEI-af038623-9
0.220

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.219

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C=CC(=O)N1CCN(C(=O)NCCN)c2ccccc21

DAV-IMP-59dd6621-28
0.219

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1

MAK-UNK-7c9d1431-12
0.219

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCCC)c1cccnc1

NIM-NMI-8bb27a2b-2
0.219

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C=CC(=O)NC(C(=O)NCc1ccc(C(F)(F)F)cc1)c1cccnc1

NIM-UNI-bb9030bf-2
0.218

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C=CC(=O)Nc1c(C)cccc1CC(=O)Nc1cccnc1Cl

AGN-NEW-cce853d0-1
0.218

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Cc1ccccc1CNc1ccccc1NC(=O)C(O)c1cccnc1

BAR-COM-4e090d3a-3
0.218

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Discussion:

Contributor: Juan Salamanca Viloria, Universidad de Barcelona in collaboration with the Medicinal Chemistry Research Group, RCNS, Budapest - Mon, 27 Apr 2020 08:55:22 +0000