Molecule Details

JUL-TUD-06b2044f-139 View Submission
Cc1nc(CC(=O)NCc2ccc(Cl)c(Cl)c2-c2cnco2)cs1
Molecular Properties
SMILES:
Cc1nc(CC(=O)NCc2ccc(Cl)c(Cl)c2-c2cnco2)cs1
MW: 381.01
Fraction sp3: 0.19
HBA: 5
HBD: 1
Rotatable Bonds: 5
TPSA: 68.02
cLogP: 4.27
Covalent Warhead: ✗
Covalent Fragment: ✗

Cc1occc1C(=O)Nc1nc(CC(=O)Nc2cccnc2)cs1

MAR-TRE-2fd8122f-26
0.280

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Cc1nc(CC(=O)N2CCOC3(CCN(c4ncccn4)CC3)C2)cs1

MAR-TRE-dab8f6ea-10
0.266

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Cc1nn(-c2nc(CC(=O)Nc3cccnc3)cs2)c(C)c1Cl

MAR-TRE-67513f76-69
0.264

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COc1ccc(C(=O)Nc2nc(CC(=O)Nc3ccc(Cl)c(Cl)c3)cs2)cc1

MAT-POS-ea426761-12
0.259

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O=C(Cc1csc(NC(=O)c2ccc(Br)o2)n1)Nc1cccnc1

MAR-TRE-2fd8122f-23
0.252

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O=C(Cc1csc(NC(=O)c2ccsc2)n1)Nc1cccnc1

MAR-TRE-4b834d9a-59
0.245

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CC(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1

MAR-TRE-7f7bb9f0-63
0.245

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N#Cc1c(F)ccc(CC(=O)NCc2ccc(Cl)c(F)c2-n2cncn2)c1Cl

JUL-TUD-06b2044f-149
0.243

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Cc1nc(CN(C)C(=O)NCC#N)cs1

MAK-UNK-be3f299e-1
0.242

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

JUL-TUD-06b2044f-151
0.241

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Cc1nc(CN2CCN(C(=O)CCl)CC2)cs1

SAD-SAT-5b1897b2-2
0.239

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O=C(Cc1csc(NC(=O)c2ccccc2F)n1)Nc1cccnc1

MAR-TRE-2fd8122f-53
0.236

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COc1ccc(Cl)c(C)c1CNC(=O)Cc1cc(Cl)cs1

JUL-TUD-06b2044f-38
0.235

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CCCNC(=O)C(C)NC(=O)N(C)Cc1csc(C)n1

ALE-UNK-fca05062-9
0.235

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O=C(Cc1csc(NC(=O)c2cccc(O)c2)n1)Nc1cccnc1

MAR-TRE-2fd8122f-66
0.234

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CCOC(=O)Cc1csc(Nc2cnc(CCl)[nH]2)n1

MAR-TRE-87acfbcc-65
0.233

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

JUL-TUD-06b2044f-33
0.233

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CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-5
0.231

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CC(C)(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1

MAR-TRE-9c797165-33
0.231

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O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1Cl

DAR-DIA-6a49afbe-7
0.231

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O=C(Cc1ccc2c(c1)OCO2)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-42
0.231

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COC(=O)COc1ccc2c(=O)c(-c3csc(C)n3)coc2c1

MAT-POS-ea426761-23
0.229

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CCNc1ccc(-c2cnco2)cn1

ANN-UNI-26382800-2
0.227

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CC(=O)NCc1nc(CNC(=O)c2cncnc2)cs1

MAR-TRE-be9ff7d2-1
0.227

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COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-8
0.226

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Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)cs1

MAR-TRE-8190bb11-31
0.226

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

JUL-TUD-06b2044f-137
0.226

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

JAG-UCB-a3ef7265-10
0.224

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CCOC(=O)CC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-52
0.224

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Cc1cc(C)n(-c2nc(CC(=O)Nc3cccnc3)cs2)n1

MAR-TRE-67513f76-22
0.224

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O=C(NCc1ccc2c(c1)OCO2)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl

LON-WEI-5e7d1b3e-10
0.224

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O=C(NCc1ccc2c(c1)OCO2)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl

LON-WEI-4d77710c-10
0.224

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Cc1nc(CCNC(=O)C2(c3ccc(Cl)c(Cl)c3)CC2)co1

JUL-TUD-06b2044f-144
0.223

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CCOc1c(Cl)cc(Cl)cc1CC(=O)Nc1nnc(C)cc1C#N

JUL-TUD-06b2044f-9
0.222

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O=C(NCc1cc(O)ccc1Cl)c1cncnc1

MAR-TRE-be9ff7d2-90
0.221

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2coc(C3CCCCC3)n2)c1

CHO-MSK-6e55470f-2
0.220

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

JUL-TUD-06b2044f-98
0.220

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O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1F

DAR-DIA-6a49afbe-8
0.219

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

MAR-TRE-e82e6c98-57
0.219

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CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-3
0.218

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NCCc1nc(CC(=O)Nc2cccnc2)cs1

MAR-TRE-2fd8122f-99
0.218

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Cc1ccncc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-68
0.218

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cn(CCCN)nn2)c1

CHO-MSK-6e55470f-16
0.218

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Cc1noc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n1

CHO-MSK-6e55470f-5
0.217

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COc1c(Cl)c(Cl)cc2c1C(C)C(C(=O)NCc1cncc3ccccc13)O2

JUL-TUD-06b2044f-69
0.217

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Cc1noc(C)c1NC(=O)Cc1cccc(Cl)c1Cl

JAG-UCB-a3ef7265-9
0.216

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O=C(O)Cc1csc(CNC(=O)c2cncnc2)n1

MAR-TRE-e82e6c98-23
0.216

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

JUL-TUD-06b2044f-35
0.216

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COc1c(NC(=O)Cc2cccc(Cl)c2Cl)c(C)nn1C

JAG-UCB-a3ef7265-8
0.216

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Cc1ccnn1CC(=O)NC(C#N)c1ccc(Cl)c(Cl)c1

BAR-COM-0f94fc3d-16
0.216

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O=C(Cc1cncc2ccccc12)NCc1ccc(Cl)c(Cl)c1

DAR-DIA-6a49afbe-9
0.216

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Cc1nc(CC(=O)NCc2ccc(F)c(Cl)c2)no1

JUL-TUD-06b2044f-138
0.216

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O=C(NCc1coc2ccc(F)cc12)c1cncnc1

MAR-TRE-e82e6c98-91
0.216

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COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-6
0.214

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O=C(NCc1cscc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-3
0.214

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc2oc(S(N)(=O)=O)cc12

NAU-LAT-0543f7f2-8
0.214

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cc(Cl)cc12

NAU-LAT-30527ac5-5
0.214

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cc(Cl)cc12

NAU-LAT-0543f7f2-3
0.214

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O=C(Cc1cccc(Cl)c1Cl)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-3
0.214

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CC(=O)NCCc1cccc(CC(=O)NCc2cccnc2)c1

CHA-MCP-85291e1d-7
0.214

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COCc1csc(CNC(=O)c2ncc(Cl)cc2Cl)c1

JAR-KUA-41bd5a3d-1
0.214

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C=C(COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1)c1csc(C(C)C)n1

CHO-MSK-6e55470f-3
0.213

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O=C(CCc1ccco1)NCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-82
0.213

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.213

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Cc1nnc(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)s1

SAD-SAT-f25ee457-9
0.212

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CC(=O)NCc1cc2c(cc1CCCC(=O)Nc1cnccc1C)OCO2

NAT-WAB-78d8bb1c-1
0.212

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

JUL-TUD-06b2044f-115
0.212

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

MAR-TRE-4b834d9a-55
0.211

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CC(=O)NCc1ccc(-c2nc(NC(=O)c3cncnc3)sc2C)s1

MAR-TRE-a9136c7b-30
0.211

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CC(C)(NC(=O)Cc1noc2ccc(F)cc12)c1cccc(Cl)c1Cl

JUL-TUD-06b2044f-26
0.211

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.211

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CCOC(=O)CC(=O)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-28
0.211

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COC(=O)CC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-64
0.211

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CC(=O)NCC[C@H]1COc2c(CC(=O)Nc3cnccc3C)cc(Cl)cc21

MIC-UNK-ea979c74-3
0.210

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CC(=O)c1cc(Cl)sc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-2
0.210

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O=C(Cc1ccccc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-36
0.210

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Cc1nc(C(C)C)sc1C(=O)CNC(=O)c1cncnc1

MAR-TRE-be9ff7d2-98
0.210

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O=C(Cc1c[nH]c2ncccc12)NCc1ccc(Cl)cn1

TRY-UNI-1fd04853-11
0.210

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Cc1ccc(CNC(=O)c2cncnc2)c(-n2cncn2)n1

MAR-TRE-a9136c7b-100
0.210

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C=C(Cc1cccc(C(=O)Cc2cc(Cl)cc(CNCC(F)(F)F)c2)n1)Nc1cnccc1C

HAN-FNM-be0c61ee-1
0.209

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(CCC3)N2)c1

DAR-DIA-23e5a6a0-23
0.209

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CC(Sc1nc(CC(=O)O)cs1)C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-66
0.208

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CS(N)(=O)=O)c1

RAL-THA-6b94ceba-15
0.208

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

JUL-TUD-06b2044f-120
0.208

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

JUL-TUD-06b2044f-129
0.207

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COc1ccc(C2CC(c3cnco3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-11
0.207

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COc1ccncc1NC(=O)Cc1ccc(Cl)c2cccnc12

BAR-COM-0f94fc3d-54
0.207

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CC(=O)NCc1cc2c(cc1CCCCCc1ccncc1NC(C)=O)OCO2

NAT-WAB-78d8bb1c-2
0.207

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CS(=O)(=O)NCc1cc(Cl)c(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-df536be7-5
0.207

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

JUL-TUD-06b2044f-82
0.207

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CCc1nc(C)c(CC(=O)NC(c2cccnc2)c2ccc(C)c(C)c2)c(=O)[nH]1

MAR-TRE-c8530538-18
0.207

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O=C(COCc1cc(F)cc(F)c1)NCc1cc(Cl)cc(Cl)c1-n1cncn1

JUL-TUD-06b2044f-150
0.207

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CNS(C)(=O)=O)c1

RAL-THA-6b94ceba-12
0.206

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CCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-bb7ffe78-1
0.206

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CNS(=O)(=O)Cc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-16
0.206

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CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-26
0.205

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O=C(Cc1csc(-c2ccccc2F)n1)NCCc1c[nH]c2ccccc12

MAR-TRE-fd17a9b8-18
0.205

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CC(=O)NCCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-b87f07d0-1
0.205

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CC(=O)N[C@H](C)CCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-b87f07d0-2
0.205

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N#Cc1nc(CNC(=O)CCl)cc(CNC(=O)CCl)n1

MAK-UNK-72659d64-12
0.205

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Discussion:

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