Molecule Details

JUL-TUD-06b2044f-125 View Submission
Cc1cc(CC(=O)NCc2cc(Cl)c(Cl)cc2-n2ccnc2C)[nH]n1
Molecular Properties
SMILES:
Cc1cc(CC(=O)NCc2cc(Cl)c(Cl)cc2-n2ccnc2C)[nH]n1
MW: 377.08
Fraction sp3: 0.24
HBA: 4
HBD: 2
Rotatable Bonds: 5
TPSA: 75.6
cLogP: 3.38
Covalent Warhead: ✗
Covalent Fragment: ✗

Cc1cc(CC(=O)Nc2cnccc2C)[nH]n1

EDJ-MED-c9f55a56-1
0.345

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O=C(Cc1cc(F)cc(F)c1)NCc1cc(Cl)c(Cl)cc1-n1cncn1

JUL-TUD-06b2044f-120
0.333

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CCOc1cc(Cl)c(Cl)cc1CNC(=O)Cc1nc(C)c(C)s1

JUL-TUD-06b2044f-33
0.281

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CCOc1cc(Cl)c(Cl)cc1CNC(=O)CCn1nc(C)cc1C

JUL-TUD-06b2044f-34
0.276

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CCn1cc(CC(=O)NCc2cc(Cl)c(Cl)cc2OC)c2cnccc21

JUL-TUD-06b2044f-129
0.275

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CCn1nc(C)c(CC(=O)NCc2cc(Cl)c(Cl)cc2OC)c1C

JUL-TUD-06b2044f-28
0.271

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Cc1nccn1CC(C)CNC(=O)c1cncnc1

MAR-TRE-be9ff7d2-43
0.261

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Cc1ccncc1-n1ccnc1C

IND-SYN-2c708b29-1
0.260

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CCc1nccn1CCC(=O)NCc1cc(Cl)c(Br)cc1F

JUL-TUD-06b2044f-127
0.252

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Cc1cc(Cl)c(CNC(=O)CCCc2ccc(F)nc2)cc1Cl

JUL-TUD-06b2044f-137
0.248

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Cc1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3Cl)c3cccnc3n12

MAR-TRE-d0525fbf-7
0.246

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O=C(Cn1cncn1)NCc1cc(F)c(Cl)cc1Cl

JUL-TUD-06b2044f-98
0.242

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O=C(NCc1cc(Cl)c(Cl)cc1-n1cncn1)C1COc2ncccc2C1

JUL-TUD-06b2044f-143
0.241

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CN1CCN(C(=O)Cc2n[nH]c3ncccc23)CC1

IND-SYN-6c8299e8-4
0.240

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Cc1nnc2n1CC(CNC(=O)Cc1cc(Cl)c(Cl)cc1F)CC2

JUL-TUD-06b2044f-124
0.238

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O=C(NCc1cc(Cl)c(Cl)cc1N1CCOCC1)N1CCCC1c1cccnc1

JUL-TUD-06b2044f-154
0.237

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CN1CCN(C(=O)Cc2c(Cl)[nH]c3ncccc23)CC1

SID-ELM-1f105489-6
0.232

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Cc1ccc(C)c(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)c1

MAR-TRE-b77b7921-23
0.230

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O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1Cl

DAR-DIA-6a49afbe-7
0.228

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COc1cc(Cl)c(Cl)cc1CC(=O)Nc1cnnn1C1CC1

JUL-TUD-06b2044f-59
0.228

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O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1

TRY-UNI-1fd04853-9
0.228

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Cc1[nH]ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-3
0.226

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ncn[nH]2)c1

RAL-THA-6b94ceba-2
0.225

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COc1cc(Cl)c(Cl)cc1CNC(=O)Cc1cn(C)c2cccc(F)c12

JUL-TUD-06b2044f-35
0.224

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Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.223

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O=C(Cc1cc(Cl)c(Cl)cc1F)NCCC(O)c1cncnc1

JUL-TUD-06b2044f-117
0.222

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Cc1nnc2c(=O)n(CC(=O)NCc3ccc(F)c(Cl)c3)c3cccnc3n12

MAR-TRE-d0525fbf-5
0.222

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Cc1ccn(-c2cc(NCCNC(=O)Cc3ccc(F)cc3)ncn2)n1

MAR-TRE-f5c2d31c-24
0.222

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Cc1nnc2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc3n12

MAR-TRE-4b834d9a-12
0.221

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Cc1nnc2c(=O)n(CC(=O)NCc3ccccc3F)c3cccnc3n12

MAR-TRE-4b834d9a-15
0.221

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O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-57
0.220

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O=C(NCCOc1cccc(Cl)c1)c1n[nH]c(=O)c2ccccc12

UNK-UNK-2ede4078-28
0.219

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccccc2Cl)c2cccnc21

MAR-TRE-4b834d9a-55
0.219

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O=C(Cn1cc(C2CC2)nn1)NCc1ccc(Cl)c(Cl)c1

JUL-TUD-06b2044f-146
0.218

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O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Cl)c1

TRY-UNI-1fd04853-5
0.218

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Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cncnc1

MAR-TRE-a9136c7b-28
0.216

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CN1CCN(C(=O)Nc2c(Cl)[nH]c3nccnc23)CC1

SID-ELM-1f105489-16
0.216

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Cc1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc3n12

MAR-TRE-4b834d9a-14
0.216

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Cc1ccccc1CNC(=O)Cn1c(=O)c2nnc(C)n2c2ncccc21

MAR-TRE-74c6519b-10
0.216

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O=C(Cn1nnnc1CN1CCOCC1)NCc1cc(Cl)c(Cl)cc1F

JUL-TUD-06b2044f-152
0.216

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COc1ccc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-c8e7a002-2
0.216

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Cc1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3F)c3cccnc3n12

MAR-TRE-d0525fbf-4
0.216

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O=C(NCc1cc(Cl)cc(Cl)c1O)c1cncnc1

MAR-TRE-e82e6c98-57
0.215

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Cc1ccnc(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-2
0.215

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O=C(Cn1ncc2cccnc21)NCc1cc(F)c(Cl)cc1Cl

JUL-TUD-06b2044f-82
0.215

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Cc1nnc2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)c3cccnc3n12

MAR-TRE-4b834d9a-6
0.214

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Cc1nnc2c(=O)n(CC(=O)NCc3cccs3)c3cccnc3n12

MAR-TRE-4b834d9a-37
0.214

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CN1CCN(C(=O)Cc2c(Cl)[nH]c3nccnc23)CC1

SID-ELM-1f105489-8
0.214

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Cc1nnc2c(=O)n(CC(=O)NCc3cc(F)ccc3F)c3cccnc3n12

MAR-TRE-7f7bb9f0-5
0.214

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CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccnc2Cl)c1

MAR-TRE-3e4e6814-63
0.214

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Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-14
0.213

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CC(C)CN1CC(C(=O)Nc2cncc3cnccc23)c2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-46
0.212

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Cn1ccnc1-c1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-8
0.212

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COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)[nH]nc2c1

EDJ-MED-c8e7a002-3
0.212

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

AGN-NEW-cce853d0-2
0.212

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1Cl

MAR-TRE-1c920f6f-26
0.212

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CCCCc1nc(-c2nccn2CCc2c(C)n[nH]c2C)c[nH]1

MAT-POS-ea426761-55
0.212

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Cc1cc(=O)[nH]c(CCNC(=O)c2ccc3nccn3c2)n1

MAR-TRE-c8530538-70
0.211

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CN1CCN(C(=O)Nc2c(Cl)[nH]c3ncccc23)CC1

SID-ELM-1f105489-17
0.210

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

BAR-COM-4e090d3a-22
0.210

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-04c86cea-69
0.209

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Cc1ccncc1CC(=O)NCc1ccc2c(c1)CN(C(=O)C(C)(C)F)C2

BAR-COM-0f94fc3d-11
0.209

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Cc1cc2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc3n2n1

MAR-TRE-4b834d9a-22
0.209

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccc(F)cc1Cl

MAR-TRE-b77b7921-43
0.209

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)s1

JAG-UCB-a3ef7265-10
0.208

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CN1CCN(C(=O)Cc2c[nH]c3nccnc23)CC1

SID-ELM-1f105489-2
0.208

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Cc1ccnc(N)c1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-18
0.208

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CCn1cnnc1CNC(=O)Cc1cc(F)c(Cl)cc1Cl

JUL-TUD-06b2044f-115
0.208

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O=C(Cc1c[nH]c2ncccc12)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-12
0.208

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O=C(CNc1ccc(Cl)c(Br)c1)NCc1cccnc1

SER-UNI-985a0e14-2
0.208

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CC(=O)Nc1cccc(NC(=O)NCc2ccccc2-n2nccc2C)c1

AAR-UNI-c25c2f1e-53
0.208

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CN(Cc1ccccc1Cl)C(=O)NCc1ccc(-n2cccn2)cc1

AAR-UNI-c25c2f1e-104
0.208

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2Cl)c2cccnc21

MAR-TRE-4b834d9a-95
0.208

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CCn1ccnc1C1NC(=O)CCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-75
0.208

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O=C(Cc1cc(Cl)cc(Cl)c1F)Nc1nccn2ncnc12

JUL-TUD-06b2044f-20
0.208

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C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O

MAR-TRE-d0525fbf-83
0.207

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Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)[nH]c(=O)c2[nH]1

MAR-TRE-7f7bb9f0-42
0.207

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COc1ccccc1CNC(=O)Cn1c(=O)c2cc(C)nn2c2ncccc21

MAR-TRE-d0525fbf-38
0.207

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Cc1cc(C)nc(NC2CCN(C(=O)CCl)CC2)n1

GIA-UNK-a79af1bc-1
0.207

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)n1C

JAG-UCB-a3ef7265-4
0.206

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Cc1cc(O)n2nc(CNC(=O)c3cncnc3)nc2n1

MAR-TRE-be9ff7d2-82
0.206

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O=C(NCc1ccccn1)N1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-155
0.206

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Cc1nc(C)c(CC(=O)NCc2cccn3nccc23)c(=O)[nH]1

MAR-TRE-c8530538-8
0.206

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O=C(COc1cccc(Cl)c1)NCc1cncc2ccccc12

NAU-LAT-a5c7d7cb-8
0.206

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CCOc1cc(CN2CCN(C(C)=O)CC2)cc(Cl)c1-c1cc(C)ncn1

BEN-VAN-c986b20b-7
0.206

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O=C(Cc1cc(C(=O)N2CCOCC2)[nH]n1)NCc1cc(Cl)cc(F)c1Cl

JUL-TUD-06b2044f-151
0.205

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccn[nH]2)c1

RAL-THA-6b94ceba-4
0.205

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Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)n(CC(C)C)c(=O)c2[nH]1

MAR-TRE-67513f76-71
0.205

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O=C(NCc1cc(O)ccc1Cl)c1cncnc1

MAR-TRE-be9ff7d2-90
0.204

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Cc1nc2cc(NC(=O)c3cncnc3)ccc2n1C(CO)CO

MAR-TRE-c317dd82-16
0.204

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Cc1ccncc1NC(=O)Cc1ccccc1-c1ccccn1

THO-SYG-cc9e9a11-2
0.204

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Cc1ccncc1NC(=O)Cn1ccc2ccc(Cl)cc21

BAR-COM-0f94fc3d-41
0.204

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Cc1ccncc1NC(=O)c1ccc(C(C)C(=O)Nc2cnccc2C)cc1Cl

MAK-UNK-f203cb68-17
0.204

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Cn1c(CNC(=O)CCCn2ccc3ccccc32)nc2ccccc21

AAR-UNI-c25c2f1e-11
0.204

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Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)n(C)c(=O)c2[nH]1

MAR-TRE-7f7bb9f0-23
0.204

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2)n1C

JAG-UCB-a3ef7265-15
0.202

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Cc1[nH]ncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-21
0.202

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CC(=O)N1CCN(CNC(=O)c2cnccc2C)CC1

BEN-DND-6de5dfa0-26
0.202

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Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.202

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O=C(Cc1c[nH]c2ncccc12)NCc1ccc(Cl)cc1

TRY-UNI-1fd04853-7
0.202

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Discussion:

Contributor: Julien Hazemann, TU-Dortmund & Idorsia Pharmaceuticals Ltd - Wed, 14 Jul 2021 12:04:53 +0000