Molecule Details

JUL-TUD-06b2044f-152 View Submission
O=C(Cn1nnnc1CN1CCOCC1)NCc1cc(Cl)c(Cl)cc1F
Molecular Properties
SMILES:
O=C(Cn1nnnc1CN1CCOCC1)NCc1cc(Cl)c(Cl)cc1F
MW: 402.08
Fraction sp3: 0.47
HBA: 7
HBD: 1
Rotatable Bonds: 6
TPSA: 85.17
cLogP: 1.27
Covalent Warhead: ✗
Covalent Fragment: ✗

halogenated ring

O=C(Cn1nnnc1CN1CCOCC1)NCc1c(Cl)cc(F)cc1Cl

JUL-TUD-06b2044f-153
0.691

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Cn1cc(C2COCCN2C(=O)Cc2cc(Cl)c(Cl)cc2F)cn1

JUL-TUD-06b2044f-148
0.311

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

JUL-TUD-06b2044f-124
0.305

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CC(NC(=O)Cn1nnnc1CN1CCCCCC1)c1cnn(-c2ccccc2)c1

MAT-POS-ea426761-78
0.304

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CC(=O)NCCc1c[nH]c2c(CN3CCOCC3)cc(F)cc12

MAK-UNK-be5ffcbc-4
0.301

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

JUL-TUD-06b2044f-127
0.295

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

JUL-TUD-06b2044f-117
0.293

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

JUL-TUD-06b2044f-82
0.292

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O=C(CN1CCOCC1)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-7
0.283

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O=C(Cn1ccnc1)N(Cc1cc(Cl)c(Cl)cc1F)C1CCOCC1

JUL-TUD-06b2044f-130
0.280

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

JUL-TUD-06b2044f-151
0.279

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

JUL-TUD-06b2044f-120
0.272

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O=C(c1cccnc1)N1CCN(Cc2cc(Cl)c(Cl)cc2F)CC1

JUL-TUD-06b2044f-126
0.269

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O=C(c1ccsc1)N1CCN(Cc2cc(Cl)c(Cl)cc2F)CC1

JUL-TUD-06b2044f-29
0.267

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Clc1ccc(CN2CCc3nnc(CN4CCOCC4)n3CC2)cc1Cl

JUL-TUD-06b2044f-147
0.267

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O=C(Cc1cc(Cl)c(F)cc1Cl)Nc1cnnn1CC1CC1

JUL-TUD-06b2044f-86
0.267

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

JUL-TUD-06b2044f-115
0.265

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Cc1ccc(C(=O)N2CCN(Cc3cc(Cl)c(Cl)cc3F)CC2)s1

JUL-TUD-06b2044f-30
0.265

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Cc1nn(CC2CC2)cc1NC(=O)Cc1cc(Cl)c(Cl)cc1F

JUL-TUD-06b2044f-18
0.264

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

JUL-TUD-06b2044f-98
0.263

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

JUL-TUD-06b2044f-146
0.262

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O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCCN1CCOCC1

MAR-TRE-fd17a9b8-20
0.261

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(Cl)cc12

ROB-UNI-b2e39629-11
0.261

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O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1

MAT-POS-3b92565d-13
0.260

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NC(=O)NCCc1c[nH]c2c(CCN3CCCOCC3)cc(F)cc12

ORN-MSD-5b974918-1
0.257

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O=c1ccccn1Cc1nnnn1Cc1cccc(Cl)c1

VLA-UNK-0ffe3317-4
0.255

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

JUL-TUD-06b2044f-154
0.254

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Clc1cccc(CN2CCOCC2)c1

JOH-IMS-1436231f-6
0.253

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Clc1cccc(CN2CCOCC2)c1

AAR-POS-0daf6b7e-29
0.253

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

AHN-SAT-de2502ba-12
0.253

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

MAR-TRE-6a44bbf2-20
0.253

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

SAD-SAT-65574d3f-8
0.253

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnnn1C1CCOCC1

JUL-TUD-06b2044f-68
0.252

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O=C(NCc1ccc(CN2CCOCC2)o1)c1cncnc1

MAR-TRE-c317dd82-81
0.252

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

JUL-TUD-06b2044f-28
0.252

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O=C(CCl)NCc1ccc(N2CCOCC2)nc1

MAR-TRE-6a44bbf2-67
0.250

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O=C(Cn1cnnn1)NCc1ccc(Cl)c(Cl)c1

JUL-TUD-06b2044f-145
0.247

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O=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNC(=O)N2CCOCC2)CC1

STU-CHA-6cae54d3-1
0.245

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O=C(NCc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

MAR-TRE-fd17a9b8-62
0.245

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O=C(Nc1cccc(CN2CCOCC2)c1)C(=O)c1ccncc1

MAK-UNK-987948f6-11
0.245

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COc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)c(OC)c1

MAR-TRE-3159af1a-95
0.244

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COCC1c2cnn(C)c2CCN1C(=O)Cc1cc(Cl)c(Cl)cc1F

JUL-TUD-06b2044f-131
0.243

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O=C(Cn1nnc2ccccc21)NCc1cccs1

MAR-LAB-ca4662a6-8
0.243

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O=C(Nc1cccnc1)N(CN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-1
0.241

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O=C(Cn1nnc2ccccc21)NCc1ccc(Oc2cccnc2)c(F)c1

AAR-POS-8a4e0f60-10
0.240

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COc1cc2nnn(CC(=O)NCc3ccn(C)c3)c2cc1OC

ALP-POS-182116e9-1
0.239

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O=C(Cc1ccc(F)c(F)c1)NCC1(c2ccc(Cl)c(Cl)c2)CCOCC1

JUL-TUD-06b2044f-118
0.239

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Cc1ccncc1NC(=O)Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-1
0.239

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

MAR-TRE-6a44bbf2-34
0.238

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COc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)cc1OC

MAR-TRE-3159af1a-88
0.237

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O=C(Cc1cc(Cl)c(F)cc1F)Nc1cncc2c1cnn2CC1CCO1

JUL-TUD-06b2044f-95
0.237

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COc1ccccc1CNC(=O)Cn1ccc2ccc(N3CCOCC3)nc21

MAR-TRE-3159af1a-52
0.237

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Cc1ccc(C(=O)NCCN2CCOCC2)cc1C

MAR-LAB-ca4662a6-5
0.237

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CC(=O)N(c1cccc(CN2CCOCC2)c1)c1cnccc1C

SAD-SAT-7d5528d9-3
0.236

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COC1CCN(Cc2cc(F)cc3c(CNC(C)=O)c[nH]c23)CC1

SCO-VAN-260d9628-6
0.236

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O=C(Cc1c(F)cc(F)cc1F)NC1CCOc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-31
0.236

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O=C(NCCCN1CCOCC1)C(=O)NCc1ccco1

MAR-TRE-fd17a9b8-68
0.235

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O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)NCc1cc(F)ccc1F

MAR-TRE-3e4e6814-19
0.235

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COc1ccc(CN2CCC(C(=O)NCCN3CCOCC3)CC2)c(OC)c1

MAR-TRE-fd17a9b8-36
0.235

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

JUL-TUD-06b2044f-129
0.234

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O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.233

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

JUL-TUD-06b2044f-138
0.233

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O=C(CCl)N1CCN(c2c(F)cc(N3CCOCC3)cc2F)CC1

NIM-UNI-310206f0-7
0.232

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O=C(CCN1CCOCC1)Nc1cc(NC(=O)c2cncnc2)ccc1F

MAR-TRE-c317dd82-23
0.232

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

JUL-TUD-06b2044f-35
0.232

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1cc(F)ccc1F

MAR-TRE-74c6519b-16
0.231

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N#CCC(=O)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1

STU-CHA-128b80be-1
0.231

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O=C(NCCN1CCOCC1)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-16
0.230

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O=C(Cn1ccc2ccc(N3CCOCC3)nc21)NCc1ccco1

MAR-TRE-3159af1a-28
0.230

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O=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1

STU-CHA-6d5cfe2b-1
0.230

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Cl[Au+]=c1n(CCN2CCOCC2)ccn1CCN1CCOCC1

MAR-TRE-d3c2bf0e-47
0.230

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CN1CC(CNC(=O)C2CCOc3cc(F)c(Cl)cc32)C1

JUL-TUD-06b2044f-66
0.229

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C=CC(=O)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1

STU-CHA-128b80be-2
0.228

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CC(c1cccc(NC(=O)Cc2cnccc2Cl)c1)N1CCOCC1

BAR-COM-4e090d3a-66
0.228

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O=C(CCN1CCOCC1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-11
0.228

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O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1

CHO-MSK-00c5269a-4
0.228

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Cn1ccc(CNC(=O)Cn2nnc3c2CCNC3)c1

ALP-POS-c0ee8219-13
0.227

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O=C(Cc1cc(Cl)c(F)cc1F)NC1CCOc2cc(Cl)c(F)cc21

JUL-TUD-06b2044f-32
0.226

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O=C(CCN1CCOCC1)Nc1cccnc1CNC(=O)NC1CC1

SIM-DEM-2843056b-1
0.226

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COc1cc(OC)cc(Oc2ccc(CNC(=O)Cn3nnc4ccccc43)cc2)c1

AAR-POS-8a4e0f60-6
0.226

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O=C(Nc1cccnc1)N(CCN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-6
0.226

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CC(=O)Nc1cnccc1Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-2
0.225

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Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.224

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

JUL-TUD-06b2044f-59
0.224

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O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1F

DAR-DIA-6a49afbe-8
0.224

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O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-c317dd82-7
0.224

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N#Cc1cccc(CC(=O)Nc2cnccc2CN2CCOCC2)c1

SAD-SAT-24589cd1-6
0.224

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O=c1ccccn1Cc1nnnn1C1CCOc2ccc(Cl)cc21

VLA-UNK-0ffe3317-3
0.224

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O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1cc(F)ccc1F

MAR-TRE-7f7bb9f0-9
0.223

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O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1ccc(F)cc1Cl

MAR-TRE-d0525fbf-11
0.223

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CC(C)CC(C(=O)NCc1ccc(CN2CCOCC2)o1)N1Cc2ccccc2C1=O

MAT-POS-ea426761-62
0.223

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O=C(NC1CC(=O)N(CCN2CCOCC2)C1)c1cncnc1

MAR-TRE-c317dd82-69
0.222

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

JUL-TUD-06b2044f-150
0.222

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Cc1nnc(CNC(=O)C2CCOc3ccc(Cl)cc32)n1C1CC1

LON-WEI-0a73fcb8-4
0.222

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1ccc(F)cc1F

MAR-TRE-04c86cea-9
0.221

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

MAR-TRE-7f7bb9f0-5
0.221

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3cc(F)ccc3F)c3cccnc32)cc1

MAR-TRE-3e4e6814-4
0.221

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

MAR-TRE-d0525fbf-7
0.221

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Cc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)o1

MAR-TRE-3159af1a-71
0.221

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

MED-COV-4280ac29-22
0.221

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Discussion:

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