Molecule Details

JAN-GHE-f4ca5a00-1 View Submission
O=C(Nn1cnc2ccccc21)C1CCOc2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nn1cnc2ccccc21)C1CCOc2ccc(Cl)cc21
MW: 327.08
Fraction sp3: 0.18
HBA: 4
HBD: 1
Rotatable Bonds: 2
TPSA: 56.15
cLogP: 3.33
Covalent Warhead: ✗
Covalent Fragment: ✗

Singel acyclic N-N bonds

O=C(Nn1cnc2ccccc2c1=O)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-2
0.663

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O=C(Nn1cncc1C1CC1)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-21
0.557

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O=C(Nn1cnnc1C1CC1)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-22
0.557

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

NAU-LAT-8502cac5-15
0.534

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O=C(Nc1snc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UNK-0ffe3317-7
0.505

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O=C(Nc1snc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-158bee2a-5
0.505

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O=C(Nn1nncc1C1CC1)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-23
0.505

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O=C(Nn1cnc2ccccc21)N1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-3
0.505

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O=C(Nc1onc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UNK-0ffe3317-1
0.495

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

JAG-UCB-52b62a6f-6
0.495

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Cn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-1
0.494

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O=C(Nc1cncn1-c1ccccn1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-1
0.490

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O=C(Nc1cncn2nccc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-51d3200d-3
0.489

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

ALP-POS-8b8a49e1-3
0.488

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O=C(NC1CCOc2ccc(F)cc21)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-8
0.484

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O=C(Nc1cncn2cncc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-51d3200d-4
0.484

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)cc21

JAG-UCB-a3ef7265-20
0.484

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

MAT-POS-968e8d9c-1
0.484

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

JAG-UCB-119787ef-1
0.484

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O=C(Nc1nccn1C1CC1)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-11
0.484

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

NAU-LAT-8502cac5-16
0.484

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

EDG-MED-fe7487f8-9
0.484

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O=C(Nc1nncn1C1CC1O)C1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-21
0.484

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

JAG-UCB-c61058a9-41
0.484

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

RAL-THA-b74298ba-3
0.484

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O=C(NC1CCOc2ccc(Br)cc21)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-29
0.479

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O=C(Nc1nncn1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-04c5403f-2
0.479

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O=C(Nc1nncn1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

MAT-UCB-70f7c0f7-6
0.479

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Cn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-4
0.478

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O=C(Nc1cnnc2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-1
0.474

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O=C(Cn1nnc2ccccc21)[C@H]1CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-8
0.474

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O=C(Nc1cnc2ccccn12)C1CCOc2ccc(Cl)cc21

MAT-POS-51833a24-1
0.474

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O=C(Cn1nnc2ccccc21)[C@@H]1CCOc2ccc(Cl)cc21

VLA-UCB-50c39ae8-5
0.474

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O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-02317c5c-3
0.474

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O=C(Nc1nncn1C1COC1)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-8
0.473

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O=C(Nc1nncn1C1CCC1)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-9c7ec71b-4
0.473

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O=C(Nc1nncn1C1CC1F)C1CCOc2ccc(Cl)cc21

JOH-UNI-d0d90dc1-3
0.473

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O=C(Nc1c(F)nnc2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-4
0.469

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O=C(Nc1cncn1-c1ncccn1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-6
0.469

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O=C(Nc1cncn1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-04c5403f-1
0.469

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CC(C)n1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-2
0.468

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CCn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-2
0.468

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

PET-UNK-158bee2a-7
0.467

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O=C(Nc1cncn1-c1ccncn1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-2
0.465

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O=C(Nc1[nH]nc2cccc(F)c12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-5
0.464

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O=C(Nc1[nH]nc2cccnc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-7
0.464

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

PET-UNK-3e029fdc-1
0.462

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O=C(Nc1cncn1C1CC1)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-1
0.462

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

NAU-LAT-8502cac5-10
0.462

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Cn1cnc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21

EDJ-MED-fb4b7746-1
0.460

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Cn1cnc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21

MAT-POS-2bb0cf2b-2
0.460

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O=C(Nc1cn[nH]c1-c1ccccc1)[C@H]1CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-20
0.459

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O=C(Nc1cn[nH]c1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

VLA-UCB-50c39ae8-13
0.459

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COC1CC1n1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-32
0.459

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O=C(Nc1cnc(C(F)(F)F)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-4
0.459

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O=C(Nc1nncn1CCO)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-4
0.458

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O=C(Nc1nncn1C1CC(O)C1)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-a38d41be-1
0.458

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O=C(Nc1c(F)nc(F)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-6
0.458

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

DAR-DIA-6a508060-7
0.457

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Cc1nnc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)n1C1CC1

JAG-UCB-c61058a9-44
0.457

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

VLA-UNK-0ffe3317-2
0.457

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

MAT-POS-a3f7f96a-2
0.457

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O=C(Nc1cncn2ncnc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-51d3200d-2
0.455

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Cc1ncc2ccccc2c1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-dc2b944c-10
0.455

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Cc1ncc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)c2ccccc12

ADA-UCB-dc2b944c-12
0.454

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Cc1ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc12

JOH-SUS-a69c159d-1
0.454

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O=C(Nc1cnc(F)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-2
0.454

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Cc1ccnc(NC(=O)C2CCOc3ccc(Cl)cc32)c1N

MAT-POS-500f4700-1
0.453

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

JAG-UCB-c61058a9-2
0.453

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CCn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-3
0.453

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O=C(NC1CN2CCC1CC2)C1CCOc2ccc(Cl)cc21

MIC-UNK-13557a72-2
0.451

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O=C(Nc1cncn1-c1cnccn1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-7
0.450

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

MIC-UNK-42806bd5-4
0.449

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Cn1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-7
0.449

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Cc1cccc2ncc(NC(=O)C3CCOc4ccc(Cl)cc43)n12

MAT-POS-51833a24-3
0.449

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O=C(Nc1cnc2n1CCOC2)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-14
0.449

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O=C(Nc1cnc(Br)c2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-dc2b944c-11
0.449

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O=C(Nc1nnc2n1CCC2)C1CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-6
0.448

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

MAT-POS-afb6844f-1
0.447

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

MAT-POS-b5c94171-1
0.447

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

TAT-ENA-0e28ea53-1
0.447

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

MAT-POS-8293a91a-1
0.447

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

JAG-UCB-c61058a9-22
0.447

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

JOH-UNI-1b27fa5e-7
0.447

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

JAG-UCB-c61058a9-7
0.447

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O=C(Nc1cncn1-c1cccnc1)C1CCOc2ccc(Cl)cc21

MAT-POS-a54ce14d-1
0.444

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O=C(Nc1nncn1C1CCNCC1)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-b1b30a00-7
0.444

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O=C(Nc1nn[nH]c1-c1ccccc1)[C@H]1CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-19
0.444

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O=C(Nc1c(Cl)ncn2c(O)nnc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-1
0.444

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O=C(Nc1c(Cl)ncn2cnnc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-2
0.444

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O=C(Nc1c(Cl)ncn2nnnc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-3
0.444

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O=C(Nc1cncn1-c1cccnc1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-4
0.444

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O=C(Nc1cnc(C(F)F)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-3
0.444

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O=C(Nc1nn[nH]c1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

VLA-UCB-50c39ae8-12
0.444

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O=C(Nc1nncn1C1CCNCC1)[C@@H]1CCOc2ccc(Cl)cc21

ROB-UNI-569bc02e-1
0.444

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O=C(NNc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-4
0.444

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N#Cc1ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc12

RAL-THA-b00e3cbf-1
0.444

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.443

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.443

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-1
0.443

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Discussion:

Contributor: Jan, Ghent University - Mon, 29 Jun 2020 14:34:56 +0000