Molecule Details

VLA-UNK-0ffe3317-1 View Submission
O=C(Nc1onc2ccccc12)C1CCOc2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1onc2ccccc12)C1CCOc2ccc(Cl)cc21
MW: 328.06
Fraction sp3: 0.18
HBA: 4
HBD: 1
Rotatable Bonds: 2
TPSA: 64.36
cLogP: 3.99
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

VLA-UNK-4cf5aa07-1

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O=C(Cc1cccc(Cl)c1)Nc1onc2ccccc12

VLA-UNK-4cf5aa07-2

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

JAG-UCB-52b62a6f-6
0.624

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

PET-UNK-158bee2a-5
0.619

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O=C(Nc1snc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UNK-0ffe3317-7
0.619

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O=C(Nc1cnnc2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-1
0.578

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

JOH-UNI-1b27fa5e-4
0.571

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

JAG-UCB-c61058a9-6
0.565

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.562

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

JOH-SUS-a69c159d-6
0.562

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.562

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

MAT-POS-b3e365b9-1
0.562

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

MAT-POS-b3e365b9-2
0.562

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

JOH-SUS-a69c159d-3
0.560

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

JOH-SUS-a69c159d-1
0.556

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

ADA-UCB-dc2b944c-12
0.556

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

JAG-UCB-c61058a9-9
0.552

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O=C(Nc1nncc2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-2
0.543

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O=C(Nc1nnc(C(F)F)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-3
0.543

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

JOH-SUS-a69c159d-2
0.538

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O=C(Nc1n[nH]c2ccccc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-17
0.538

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O=C(Nc1c(Br)ncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-dc2b944c-9
0.538

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

ADA-UCB-dc2b944c-10
0.538

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O=C(Nc1c(O)ncc2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-f51e3bbc-3
0.538

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COc1ncc2ccccc2c1NC(=O)C1CCOc2ccc(Cl)cc21

JOH-UNI-f51e3bbc-4
0.537

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

ADA-UCB-dc2b944c-11
0.533

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COc1ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc12

JOH-UNI-f51e3bbc-2
0.532

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

JOH-SUS-a69c159d-4
0.527

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

JAN-GHE-f4ca5a00-2
0.527

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

RAL-THA-b00e3cbf-1
0.527

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O=C(Nc1c[nH]c(=O)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-f51e3bbc-1
0.522

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O=C(Nc1c[nH]c(=O)c2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-ba7e64f2-2
0.522

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O=C(Nc1c(=O)[nH]cc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-ba7e64f2-3
0.521

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O=C(Nc1c[n+]([O-])cc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-eff36d94-1
0.521

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O=C(Nc1c[n+]([O-])cc2ccccc12)[C@H]1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-4
0.521

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

TAT-ENA-0e28ea53-1
0.517

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O=C(Nc1cc(=O)[nH]c2ccccc12)C1CCOc2ccc(Cl)cc21

BEN-DND-b89db3f2-1
0.516

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O=C(Nc1cc(=O)[nH]c2ccccc12)C1CCOc2ccc(Cl)cc21

FRA-DIA-e29753f2-1
0.516

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O=C(Nc1cc(=O)[nH]c2ccccc12)[C@H]1CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-18
0.516

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O=C(Nc1cc(=O)[nH]c2ccccc12)C1CCOc2ccc(Cl)cc21

NAU-LAT-b7d8c353-3
0.516

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O=C(Nc1cc(=O)[nH]c2ccccc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-45
0.516

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O=C(Nc1cc(=O)[nH]c2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

VLA-UCB-50c39ae8-11
0.516

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

PET-UNK-158bee2a-7
0.506

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

VLA-UCB-53bdeed6-2
0.506

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)cc21

JAG-UCB-a3ef7265-20
0.506

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

MAT-POS-968e8d9c-1
0.506

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

NAU-LAT-8502cac5-15
0.506

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

NAU-LAT-8502cac5-16
0.506

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

JAG-UCB-119787ef-1
0.506

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

JAG-UCB-c61058a9-2
0.505

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

ROB-UNI-569bc02e-3
0.505

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O=C(Nc1cnc(C(F)F)c(Cl)c1Cl)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-6
0.505

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O=C(Nc1cncc2ccc(O)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-4
0.505

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O=C(Nc1cncc2ccc(O)cc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-ba7e64f2-1
0.505

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

JAG-UCB-52b62a6f-9
0.505

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O=C(Nc1cncn1C1CC1)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-1
0.500

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Cn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-4
0.500

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Cn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-1
0.500

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

JAG-UCB-c61058a9-7
0.500

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

JAG-UCB-52b62a6f-5
0.500

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

PET-UNK-3e029fdc-1
0.500

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

JAG-UCB-52b62a6f-7
0.500

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

NAU-LAT-8502cac5-10
0.500

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O=C(Nc1cncc2sc(Cl)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-14f31916-5
0.500

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O=C(NNc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-4
0.495

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O=C(Nc1cncc2c(Cl)cccc12)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-dc2b944c-8
0.495

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O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-1
0.495

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O=C(Nc1cncc2cnccc12)C1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-3
0.495

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O=C(Nc1cncc2cnccc12)[C@H]1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-2
0.495

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

BEN-DND-02317c5c-3
0.495

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O=C(Nc1cncc2cnoc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b1ef24dc-5
0.495

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O=C(Nc1cncc2oncc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b1ef24dc-7
0.495

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O=C(Nn1cnc2ccccc21)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-1
0.495

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O=C(Nc1cnc2ccccn12)C1CCOc2ccc(Cl)cc21

MAT-POS-51833a24-1
0.495

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

EDJ-MED-e9694d2b-1
0.495

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

ERI-UCB-9c7ec71b-2
0.495

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

ERI-UCB-9c7ec71b-4
0.495

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O=C(Nc1nncn1C1CC1F)C1CCOc2ccc(Cl)cc21

JOH-UNI-d0d90dc1-3
0.495

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

EDG-MED-fe7487f8-8
0.495

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

NAU-LAT-b7d8c353-1
0.495

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O=C(Nc1cnccc1CO)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-7
0.495

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

NAU-LAT-8502cac5-12
0.495

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

MAT-POS-a3f7f96a-2
0.494

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

JOH-UNI-16fcdf60-1
0.494

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Cc1cccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c12

BEN-DND-a7517465-1
0.490

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O=C(Nc1cnccc1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-7
0.490

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COc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)[nH]nc2c1

JAG-UCB-52b62a6f-12
0.490

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O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-2
0.489

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O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-696356e4-1
0.489

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O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-2
0.489

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O=C(Nc1cncc2ccncc12)[C@H]1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-3
0.489

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O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-1
0.489

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O=C(Nc1cncc2occc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b38839dc-3
0.489

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

RAL-THA-04c5403f-1
0.489

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

RAL-THA-9041a04d-6
0.489

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O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-7
0.489

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COCc1n[nH]c(NC(=O)C2CCOc3ccc(Cl)cc32)n1

NAU-LAT-8502cac5-13
0.489

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

JAG-UCB-c61058a9-11
0.489

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

EDJ-MED-51d3200d-4
0.489

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Cc1c(NC(=O)C2CCOc3ccc(Cl)cc32)cncc1N(C)C

MAT-POS-afb6844f-2
0.489

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

MAT-POS-500f4700-1
0.489

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

EDG-MED-fe7487f8-9
0.489

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Discussion:

Contributor: Vladas Oleinikovas - Thu, 21 Oct 2021 12:48:40 +0000