Molecule Details

IND-SYN-6c8299e8-6 View Submission
O=C(CCl)NC1CCOc2ccc(Cl)cc21
Molecular Properties
SMILES:
O=C(CCl)NC1CCOc2ccc(Cl)cc21
MW: 260.12
Fraction sp3: 0.36
HBA: 2
HBD: 1
Rotatable Bonds: 2
TPSA: 38.33
cLogP: 2.5186
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Source
Enamine BB: FCH13466778
MolPort: MolPort-036-659-505

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

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CC(N)C(=O)NC1CCOc2ccc(Cl)cc21

MAK-UNK-919546f0-6
0.645

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O=C(CCl)NC1CCOc2ccccc21

MAT-POS-162a9720-6
0.583

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O=C(NC1CCOc2ccc(Cl)cc21)c1cc[nH]c(=O)c1

ALP-POS-64a6e87e-1
0.556

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O=C1CC(C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-64bf4c5d-3
0.547

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O=C(N[C@H]1CCOc2ccc(Cl)cc21)c1nncn1C1CC1

EDG-MED-fe7487f8-15
0.541

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O=C1NC(C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-28398581-3
0.506

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O=C1CN(C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-64bf4c5d-5
0.500

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O=C(CCl)NC1CCCc2ccc(Cl)cc21

IND-SYN-6c8299e8-10
0.492

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O=C(NC1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

ALF-EVA-a24cc7ce-6
0.488

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O=C(NC1CCOc2ccc(Cl)cc21)n1[nH]c(=O)c2ccccc21

NAU-LAT-28398581-2
0.488

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O=C(NC1CCOc2ccc(Cl)cc21)c1cc(=O)[nH]c2ccccc12

ALP-POS-bea7b391-1
0.482

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COc1cccc2[nH]c(=O)cc(C(=O)NC3CCOc4ccc(Cl)cc43)c12

ALP-POS-bea7b391-2
0.449

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CNCC(=O)NCC1CCOc2ccc(Cl)cc21

MAK-UNK-919546f0-7
0.438

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O=C1NCCC1NC(=O)C1CCOc2ccc(Cl)cc21

MIC-UNK-42806bd5-4
0.416

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

JUL-TUD-06b2044f-31
0.410

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)C(=O)N1

MIC-UNK-fc94cdb5-2
0.405

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O=C1CCC(NC(=O)C2CCOc3ccc(Cl)cc32)C1

ALP-POS-8b8a49e1-3
0.403

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

JUL-TUD-06b2044f-32
0.397

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Cn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-1
0.395

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O=C(Nn1cnnc1C1CC1)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-22
0.393

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O=C(Nc1nnc(C2CC2)s1)[C@@H]1CCOc2ccc(Cl)cc21

JOH-UNI-16fcdf60-1
0.390

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O=C(Nc1oncc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-6
0.390

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O=C1NCCCC1NC(=O)C1CCOc2ccc(Cl)cc21

MIC-UNK-4c7b8ba7-2
0.390

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)CN1

ALP-POS-8b8a49e1-1
0.388

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)CN1

MIC-UNK-42806bd5-3
0.388

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O=C(Nc1ncc(CO)o1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-41
0.386

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O=C(NC1CN2CCC1CC2)C1CCOc2ccc(Cl)cc21

MIC-UNK-13557a72-2
0.383

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O=C(NC12CC3CC(CN(C3)C1)C2)C1CCOc2ccc(Cl)cc21

MIC-UNK-b12b7f76-1
0.381

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O=C(Nc1oncc1C1CCC1)[C@H]1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-9
0.381

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Cn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-4
0.378

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21

ALP-POS-8b8a49e1-2
0.376

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-64bf4c5d-1
0.376

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NCc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1

NAU-LAT-b7d8c353-1
0.376

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O=C(Nn1cncc1C1CC1)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-21
0.376

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O=C(Nc1n[nH]c(C2CC2)n1)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-12
0.376

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O=C(Nc1ncn(C2CC2)n1)N[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-c61058a9-23
0.373

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)CCN1

ALP-POS-8b8a49e1-4
0.373

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O=C1CC(C(=O)CC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-28398581-7
0.373

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Cc1ccc(CCC(=O)NC2CCOc3cc(Cl)c(Cl)cc32)cn1

JUL-TUD-06b2044f-140
0.372

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Cn1ccc(NC(=O)C2CCOc3ccc(Cl)cc32)cc1=O

NAU-LAT-b7d8c353-7
0.369

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CC(C)n1ncnc1NC(=O)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-16
0.369

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O=C(Nc1ncn(C2CC2)n1)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-15
0.369

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O=C(Nc1nn[nH]c1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

VLA-UCB-53bdeed6-2
0.369

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O=C(Nc1nccn1C1CC1)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-11
0.369

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O=C(Nc1[nH]nc2ccccc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-6
0.368

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Cc1cnsc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-158bee2a-7
0.366

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O=C(Nc1cnoc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-7
0.365

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Nc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C1CC1

MAT-POS-afb6844f-4
0.364

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CN(C(=O)C1CCOc2ccc(Cl)cc21)c1ccc(Cl)cn1

LON-WEI-0a73fcb8-5
0.362

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NC(=O)Cc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAK-UNK-8be7dca9-2
0.362

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O=C(Nc1cc[nH]c(=O)c1)C1CCOc2ccc(Cl)cc21

BEN-DND-b89db3f2-2
0.361

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CN1C(=O)CN=C1NC(=O)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-10
0.361

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O=C(Nc1cc[nH]c(=O)c1)C1CCOc2ccc(Cl)cc21

NAU-LAT-b7d8c353-4
0.361

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O=C(Nc1cccnc1Cl)NC1CCOc2ccc(F)cc21

BAR-COM-0f94fc3d-31
0.360

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O=C(NC1N=Nc2ccccc21)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-7
0.360

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O=C(Nc1cnccc1CO)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-7
0.360

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O=C(NCn1ccccc1=O)C1CCOc2ccc(Cl)cc21

VLA-UNK-0ffe3317-2
0.360

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O=C(Nc1cnccc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-e9694d2b-1
0.360

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O=C(Nn1nncc1C1CC1)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-23
0.360

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O=C(Nc1cn[nH]c1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

VLA-UCB-53bdeed6-3
0.360

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O=C(Nc1cnccc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-9c7ec71b-2
0.360

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O=C(Nc1[nH]nc2cc(F)ccc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-9
0.360

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Cc1ccnc(O)c1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-a3f7f96a-2
0.357

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Cc1cc(CN(C)C(=O)C2CCOc3ccc(Cl)cc32)no1

DAR-DIA-6a508060-14
0.357

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CCn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-3
0.356

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O=C(Nc1cnoc1C1CCC1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-11
0.356

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CCn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-2
0.356

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Cn1c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)nnc1C1CC1

JAG-UCB-c61058a9-2
0.356

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NCCc1n[nH]c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)n1

ROB-UNI-569bc02e-3
0.356

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Nc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C1CCC1

MAT-POS-afb6844f-5
0.356

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O=C(Nc1[nH]nc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-4
0.356

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Cc1ccncc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-4
0.353

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Cc1cc(CN(C)C(=O)C2CCOc3ccc(Cl)cc32)on1

DAR-DIA-6a508060-15
0.353

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)cc21

JAG-UCB-a3ef7265-20
0.353

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

BRU-CON-c4e3408a-1
0.353

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-13
0.353

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CC(C)n1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-3
0.353

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CC(C)n1cnnc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-9
0.353

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O=C(Nc1nncn1C1CC1O)C1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-21
0.353

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O=C(Nc1cnnn1C1CC1)N[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-c61058a9-29
0.353

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O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-968e8d9c-1
0.353

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O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-119787ef-1
0.353

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Cc1ccncc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-3
0.353

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-6
0.353

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O=C(Nc1nnc2n1CCC2)C1CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-6
0.352

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O=C(Nc1onc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UNK-0ffe3317-1
0.352

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O=C(Nc1nc2ccc(F)cn2n1)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-3
0.352

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O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-03fd2068-1
0.352

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O=C(CCl)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-6
0.351

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O=C(CCl)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-9
0.351

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O=C(Nc1cncn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-3e029fdc-1
0.349

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Cc1ccnc(N)c1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-b5c94171-1
0.349

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O=C(Nc1cnc(C(F)F)cc1Cl)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-7
0.349

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O=C(Nc1cncn1C1CC1)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-1
0.349

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Cc1cc(NC(=O)C2CCOc3ccc(Cl)cc32)ncc1N

TAT-ENA-0e28ea53-1
0.349

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CN(C)c1ncccc1N(C)C(=O)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-1
0.349

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O=C(Nc1cnnn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-22
0.349

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CNc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C

MAT-POS-afb6844f-1
0.349

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Cc1c(N)cncc1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-7ddaf7de-4
0.349

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Cc1cc(O)ncc1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-8293a91a-1
0.349

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Discussion:

Contributor: indira sen, Syngenta - Tue, 21 Apr 2020 02:55:03 +0000