Molecule Details

ADA-UCB-dc2b944c-10 View Submission
Cc1ncc2ccccc2c1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Cc1ncc2ccccc2c1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21
MW: 352.1
Fraction sp3: 0.2
HBA: 3
HBD: 1
Rotatable Bonds: 2
TPSA: 51.22
cLogP: 4.7
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

EDJ-MED-c314995a-1

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

MAT-POS-b3e365b9-1

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

ADA-UCB-dc2b944c-9
0.741

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

JOH-UNI-f51e3bbc-3
0.741

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COc1ncc2ccccc2c1NC(=O)C1CCOc2ccc(Cl)cc21

JOH-UNI-f51e3bbc-4
0.736

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

EDJ-MED-ba7e64f2-3
0.626

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

MAT-POS-b3e365b9-1
0.618

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.618

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.618

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

MAT-POS-b3e365b9-2
0.618

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

JOH-SUS-a69c159d-1
0.611

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

ADA-UCB-dc2b944c-12
0.611

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

JOH-SUS-a69c159d-6
0.600

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O=C(Nc1nncc2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-2
0.598

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

MAT-POS-a3f7f96a-2
0.568

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

JOH-UNI-1b27fa5e-4
0.558

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

MAT-POS-b5c94171-1
0.556

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

ADA-UCB-dc2b944c-11
0.553

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

JOH-SUS-a69c159d-4
0.547

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O=C(NNc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-4
0.547

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

JOH-SUS-a69c159d-3
0.547

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

JOH-SUS-a69c159d-2
0.543

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

JAG-UCB-52b62a6f-6
0.538

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O=C(Nc1onc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UNK-0ffe3317-1
0.538

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

JOH-UNI-f51e3bbc-2
0.536

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O=C(Nc1snc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UNK-0ffe3317-7
0.533

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

PET-UNK-158bee2a-5
0.533

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O=C(Nc1cnnc2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-1
0.531

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Cc1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1

ALF-EVA-5b152d2f-2
0.531

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

RAL-THA-b00e3cbf-1
0.531

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N#Cc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-1
0.531

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

PET-UNK-158bee2a-7
0.528

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

MAT-POS-b3e365b9-3
0.527

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

MAT-POS-b3e365b9-4
0.527

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-6
0.527

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

BRU-CON-c4e3408a-1
0.527

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-13
0.527

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

MAT-POS-500f4700-1
0.527

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

BEN-DND-c852c98b-4
0.526

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

ALP-POS-ce760d3f-3
0.526

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

EDJ-MED-ba7e64f2-1
0.526

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

BEN-DND-4f474d93-2
0.526

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

VLA-UCB-05e51b3f-4
0.526

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

EDJ-MED-eff36d94-1
0.526

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

ALP-POS-ce760d3f-4
0.526

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

VLA-UCB-50c39ae8-1
0.526

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

MAT-POS-afb6844f-1
0.522

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

TAT-ENA-0e28ea53-1
0.522

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

MAT-POS-7ddaf7de-4
0.522

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

MAT-POS-8293a91a-1
0.522

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CN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

MAK-UNK-3875bbc8-2
0.521

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

WIL-UCB-7ba4ac3a-2
0.521

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

MAT-POS-51833a24-3
0.521

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Cc1nc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-14f31916-4
0.520

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COc1cc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2cn1

PET-UNK-f4e47ebd-4
0.520

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

EDJ-MED-e9694d2b-1
0.516

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

ERI-UCB-9c7ec71b-2
0.516

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

MAT-POS-1f3c8e6f-1
0.516

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

ADA-UCB-dc2b944c-8
0.515

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

JOH-UNI-1b27fa5e-3
0.515

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

DAR-DIA-5ff57136-14
0.515

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

JOH-UNI-1b27fa5e-6
0.511

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

MAT-POS-afb6844f-2
0.511

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

EDJ-MED-51d3200d-4
0.511

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

JOH-UNI-f51e3bbc-1
0.510

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

ALP-POS-696356e4-1
0.510

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

JAG-UCB-52b62a6f-17
0.510

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

EDG-MED-5d232de5-1
0.510

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

EDJ-MED-ba7e64f2-2
0.510

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Cc1c(C(F)F)ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1Cl

JOH-UNI-1b27fa5e-5
0.510

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

ALP-POS-ce760d3f-7
0.510

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

EDG-MED-5d232de5-2
0.510

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O=C(Oc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-2
0.510

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Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-d8472c4f-6
0.510

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Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-14f31916-1
0.510

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

BEN-DND-a7517465-1
0.510

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

BEN-DND-a7517465-7
0.510

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CN(C)c1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cn1

PET-UNK-ee8352fa-6
0.510

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Cn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-4
0.505

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Cn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-1
0.505

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

JOH-UNI-1b27fa5e-7
0.505

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

MAT-POS-a2421bb6-4
0.505

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

VLA-UCB-50c39ae8-11
0.505

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O=C(Nc1cncc2cccc(Cl)c12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-3
0.505

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

PET-UNK-e274cad4-7
0.505

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

FRA-DIA-e29753f2-1
0.505

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

NAU-LAT-b7d8c353-3
0.505

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

JAG-UCB-c61058a9-45
0.505

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

BEN-DND-b89db3f2-1
0.505

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

VLA-UCB-05e51b3f-18
0.505

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CN(C)c1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1

PET-UNK-ee8352fa-4
0.505

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CC(C)(O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-3
0.505

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

ALP-POS-82da25a3-2
0.505

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CS(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-5
0.505

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Cc1ccn2cnnc2c1NC(=O)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-11
0.505

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COc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAT-POS-f9802937-7
0.505

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CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1

ERI-UCB-8d4e5055-4
0.505

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O=C(Nc1cncc2cc(CC3CC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-8
0.505

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COc1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cn1

PET-UNK-f4e47ebd-3
0.505

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

BEN-DND-4f474d93-1
0.500

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O=C(Nc1cncc2cnccc12)C1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-3
0.500

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

ALP-POS-ce760d3f-2
0.500

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Discussion:

Contributor: Adam Smalley, UCB - Thu, 15 Oct 2020 10:19:28 +0000