Molecule Details

JUL-TUD-06b2044f-22 View Submission
O=C(Nc1cnn2c1CCCC2)C1Cc2cc(Cl)c(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cnn2c1CCCC2)C1Cc2cc(Cl)c(Cl)cc21
MW: 335.06
Fraction sp3: 0.38
HBA: 3
HBD: 1
Rotatable Bonds: 2
TPSA: 46.92
cLogP: 3.8
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1cnn2c1CCCC2)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-23
0.720

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O=C1NCC(C(=O)Nc2cnn3c2CCCC3)c2cc(Cl)ccc21

EDJ-MED-dd2a8363-3
0.489

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O=C(Nc1cncc2c1OCC2)C1Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-50
0.453

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CNc1cncnc1NC(=O)C1Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-60
0.452

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O=C(Nc1cncc2n[nH]cc12)C1Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-44
0.427

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O=C(Nc1cnn(CC2CCOC2)c1)C1Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-5
0.400

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CCn1ncc2c(NC(=O)C3Cc4cc(Cl)c(Cl)cc43)nncc21

JUL-TUD-06b2044f-61
0.398

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COCCCn1ncc2c(NC(=O)C3Cc4cc(Cl)c(Cl)cc43)nncc21

JUL-TUD-06b2044f-62
0.373

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O=C(Nc1cnn2ccncc12)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-2
0.358

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-a02b439d-15
0.311

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-34fc7f90-8
0.311

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cnc3ccccn23)C1

BEN-DND-a02b439d-8
0.301

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3cnccc23)C1

BEN-DND-34fc7f90-4
0.298

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O=C(Nc1cnc2ccccn12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-9
0.297

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O=C(Nc1cnc2ccccn12)[C@@H]1COCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-7
0.297

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Cn1ncc(NC(=O)C2COc3cc(Cl)c(Cl)cc32)c1C1CC1

JUL-TUD-06b2044f-10
0.296

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O=C(Nc1cncc2ccccc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-14
0.294

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccncc23)C1

BEN-DND-34fc7f90-3
0.292

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O=C(Nc1cnc2ccc(F)cn12)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-ba2aea69-1
0.291

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O=C(Nc1cnc2ccc(F)cn12)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-1
0.291

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O=C(NS(=O)(=O)c1cnn2c1CCCC2)c1cncnc1

MAR-TRE-66ac689e-78
0.290

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COCCN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-a02b439d-3
0.286

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CC(C)(O)CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-a02b439d-2
0.284

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Cc1cc2ncc(NC(=O)C3CCc4cc(Cl)c(Cl)cc43)n2nc1C

JUL-TUD-06b2044f-3
0.284

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(CC(F)(F)F)Cc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-1
0.282

View
CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)C1

BEN-DND-a02b439d-11
0.282

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O=C(Nc1cncc2cnccc12)[C@@H]1COCc2cc(Cl)c(Cl)cc21

BEN-DND-34fc7f90-1
0.282

View
O=C(Nc1cncc2cnccc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-34fc7f90-7
0.282

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2ncc3ccccn23)C1

BEN-DND-a02b439d-4
0.279

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CN1CC(C(=O)Nc2cnn(C)c2C2CC2)Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-11
0.277

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O=C(Nc1cncc2ccncc12)[C@@H]1COCc2cc(Cl)c(Cl)cc21

BEN-DND-34fc7f90-2
0.276

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O=C(Nc1cncc2ccncc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-34fc7f90-6
0.276

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Cc1cc2c(NC(=O)[C@@H]3CNCc4cc(Cl)c(Cl)cc43)cncc2cn1

BEN-DND-34fc7f90-5
0.274

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CS(=O)(=O)N1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-1b5395f9-5
0.270

View
CS(=O)(=O)N1Cc2cc(Cl)c(Cl)cc2[C@@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-1b5395f9-6
0.270

View
CS(=O)(=O)N1Cc2cc(Cl)c(Cl)cc2C(C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-1b5395f9-4
0.270

View
O=C(Nc1cncc2c1CCC2)C1Cc2c(Cl)cc(Cl)cc21

JUL-TUD-06b2044f-49
0.270

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O=C(Nc1ncc2ccccn12)[C@@H]1COCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-6
0.269

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O=C(Nc1ncc2ccccn12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-5
0.269

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

ALP-POS-fe871b40-16
0.264

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O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

VLA-UNK-56836b69-1
0.264

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O=C(Nc1cncc2c1CCCC2)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-2
0.264

View
O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

MIC-UNK-8758c41d-3
0.264

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CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CNCc4cc(Cl)c(Cl)cc43)c2c1

BEN-DND-a02b439d-10
0.264

View
COc1ccc2cncc(NC(=O)C3CN(S(C)(=O)=O)Cc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-1b5395f9-1
0.263

View
COc1ccc2cncc(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-1b5395f9-2
0.263

View
COc1ccc2cncc(NC(=O)[C@H]3CN(S(C)(=O)=O)Cc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-1b5395f9-3
0.263

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O=C(NCCOc1cncc2cccnc12)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-42
0.261

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CC(=O)N1Cc2cc(F)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-9b23ef84-3
0.261

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

JUL-TUD-06b2044f-46
0.259

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CN1C(=O)CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-45817b9b-2
0.259

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O=C(Nc1cnc2n1CCCC2)C1Cc2c(F)cc(Cl)c(Cl)c21

JUL-TUD-06b2044f-21
0.257

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CC(=O)Nc1ccncc1NC(=O)C1Cc2ccc(F)cc21

BAR-COM-0f94fc3d-59
0.255

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CC(C)CC(NC(=O)c1cnn2c1CCCC2)c1ncnn1C

MAT-POS-ea426761-30
0.255

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O=C(NCc1ncccc1F)NC1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-157
0.255

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2N1

MAT-POS-f39f51fd-1
0.252

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(F)c(F)c2N1

VLA-UNK-9a7dc93f-3
0.250

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O=C1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

ALF-EVA-b701bd13-6
0.248

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O=C(Nc1cncc2cnncc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

ALF-EVA-82cf4849-9
0.248

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CN1CC(C(=O)Nc2cncc3c2CCC3)c2cccc(Cl)c2C1=O

EDJ-MED-c7fc9efa-2
0.245

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COc1c(Cl)cc(Cl)c2c1C(C(=O)Nc1cnn3ccccc13)CC2

JUL-TUD-06b2044f-13
0.245

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

ALP-POS-869ac754-1
0.245

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

RYA-UNI-6d7114fd-1
0.245

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Cn1ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C(F)F

MAT-POS-a2421bb6-4
0.245

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

RAL-THA-05e671eb-2
0.245

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O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)Cc2cc(F)c(Cl)cc21

PET-UNK-1b92fa34-3
0.243

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc21

MIC-UNK-8758c41d-2
0.243

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O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21

BEN-DND-02317c5c-2
0.243

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O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2cc(Cl)c(Cl)cc21

MIC-UNK-8758c41d-1
0.243

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O=C(Nc1cnccc1C1CC1)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-1
0.243

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Cc1c(Cl)c(Cl)cc2c1OCC(C)C2C(=O)Nc1cnc2n1CCC2

JUL-TUD-06b2044f-4
0.241

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O=C(Nc1cncc2c1CNCC2)C1CCNc2cc(Cl)c(Cl)cc21

DAR-DIA-06c53477-1
0.241

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O=C(Nc1cncc2c1CNCC2)[C@H]1CCNc2cc(Cl)c(Cl)cc21

DAR-DIA-06c53477-3
0.241

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O=C(Nc1cncc2c1CNCC2)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

DAR-DIA-06c53477-2
0.241

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CCCN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-8416115c-4
0.239

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O=C1NCC(C(=O)Nc2cncc3c2CCC3)c2cccc(Cl)c21

EDJ-MED-c7fc9efa-1
0.239

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O=C(Nc1cncc2ccccc12)C1CCCNc2cc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-5
0.239

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O=C(Nc1cncc2ccccc12)C1CNc2cc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-4
0.238

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O=C(Nc1cncc2ccccc12)[C@@H]1CN(c2nnco2)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-7
0.238

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O=C(Nc1cncc2ccccc12)[C@@H]1CN(c2ncno2)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-10
0.238

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CO[C@@]1(C(=O)Nc2cnn3c2CSCC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-38
0.237

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CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

BEN-DND-f2e727cd-6
0.236

View
CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-1
0.236

View
CS(=O)(=O)N1Cc2cc(F)c(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-64942dd0-3
0.235

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C#Cc1cccc2cncc(CCNC(=O)C3CCc4cc(Cl)c(Cl)cc43)c12

JUL-TUD-06b2044f-40
0.235

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(F)cc2N1

ALP-POS-fe871b40-15
0.234

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O=C(Nc1cncc2c1CCN2CCO)C1COc2c(Cl)cc(Cl)cc21

JUL-TUD-06b2044f-103
0.234

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N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1

MAT-POS-81ae2990-7
0.234

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N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1

MAT-POS-b4d6b7fc-8
0.234

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O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21

VLA-UNK-56836b69-4
0.234

View
CN1CCc2c(NC(=O)C3CCc4ccc(Cl)c(Cl)c43)cncc21

JUL-TUD-06b2044f-12
0.234

View
CN1CCC(C(=O)NC(C)(C(=O)Nc2cncc3ccccc23)c2ccc(Cl)c(Cl)c2)C1

MAT-POS-e9e99895-13
0.233

View
O=C(Nc1cncc2ccccc12)C1CCN(CCO)c2ccc(Cl)cc21

RAL-THA-4aa06b95-6
0.232

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CN(C)C(=O)C[C@@H]1CN(C(=O)c2cnn3c2CCC3)c2ccc(Cl)cc21

RAI-NOV-2f6a9876-1
0.232

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O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

BEN-DND-02317c5c-5
0.231

View
O=C(Nc1cncc2ccccc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-6
0.231

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O=C(Nc1cnc2ccccn12)C1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-500f4700-2
0.231

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O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-5
0.231

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O=C(Nc1cncc2ccccc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-3735e77e-4
0.231

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O=C(Nc1cncc2ccc(Cl)cc12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21

ROB-UNI-6ee2df8c-1
0.231

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Discussion:

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