Molecule Details

ROB-UNI-569bc02e-3 View Submission
NCCc1n[nH]c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)n1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
NCCc1n[nH]c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)n1
MW: 321.1
Fraction sp3: 0.36
HBA: 5
HBD: 3
Rotatable Bonds: 4
TPSA: 105.92
cLogP: 1.46
Covalent Warhead: ✗
Covalent Fragment: ✗

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

ROB-UNI-569bc02e-4
0.756

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

NAU-LAT-8502cac5-13
0.738

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O=C(Nc1nc(C2CCNCC2)n[nH]1)[C@@H]1CCOc2ccc(Cl)cc21

ROB-UNI-569bc02e-5
0.616

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NCCCc1nnc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)[nH]1

ROB-UNI-569bc02e-6
0.586

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

NAU-LAT-b7d8c353-1
0.552

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

NAU-LAT-8502cac5-12
0.552

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

VLA-UCB-53bdeed6-2
0.547

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

PET-UNK-158bee2a-7
0.529

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

NAU-LAT-8502cac5-15
0.529

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

JAG-UCB-c61058a9-41
0.529

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

JAG-UCB-52b62a6f-9
0.527

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Cn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-4
0.523

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

MAT-POS-7ddaf7de-4
0.523

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

MAT-POS-b5c94171-1
0.523

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

TAT-ENA-0e28ea53-1
0.523

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

JAG-UCB-52b62a6f-6
0.522

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

JAG-UCB-c61058a9-6
0.517

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

MAT-POS-a3f7f96a-2
0.517

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O=C(Nc1cnccc1CO)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-7
0.517

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

VLA-UCB-53bdeed6-3
0.517

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

MAT-POS-afb6844f-4
0.516

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O=C(Nc1nccn1C1CC1)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-11
0.511

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

MAT-POS-500f4700-1
0.511

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

JAG-UCB-52b62a6f-17
0.511

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

NAU-LAT-b7d8c353-4
0.506

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

NAU-LAT-8502cac5-10
0.506

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Cn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-1
0.506

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

BEN-DND-b89db3f2-2
0.506

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

JAG-UCB-c61058a9-9
0.506

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O=C(Nc1onc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UNK-0ffe3317-1
0.505

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

JAG-UCB-52b62a6f-4
0.505

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

JAG-UCB-52b62a6f-7
0.505

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

JAG-UCB-52b62a6f-5
0.505

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O=C(Nc1nnc2[nH]cccc1-2)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-b1b30a00-6
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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Nc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C1CCC1

MAT-POS-afb6844f-5
0.505

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

VLA-UCB-05e51b3f-19
0.500

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O=C(Nc1cccc2cn[nH]c12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-13
0.500

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NCc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAK-UNK-8be7dca9-5
0.500

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

JAG-UCB-c61058a9-44
0.500

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

JOH-SUS-a69c159d-6
0.500

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

MAT-POS-1f3c8e6f-1
0.500

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CC(C)c1scnc1NC(=O)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-6
0.500

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

VLA-UCB-50c39ae8-12
0.500

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O=C(Nc1n[nH]c2ccncc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-16
0.500

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

JOH-UNI-16fcdf60-1
0.500

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O=C(Nc1cncc2cc(F)cc(F)c12)C1CCOc2ccc(Cl)cc21

MIC-UNK-7574fcc6-2
0.500

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Cc1cc(C(F)(F)F)nc2n[nH]c(NC(=O)C3CCOc4ccc(Cl)cc43)c12

JAG-UCB-52b62a6f-19
0.495

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O=C(Nc1n[nH]c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-18
0.495

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COc1ccc2n[nH]c(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

JAG-UCB-52b62a6f-8
0.495

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

JAG-UCB-52b62a6f-12
0.495

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O=C(Nc1cncn2ccnc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-51d3200d-1
0.495

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

ADA-UCB-dc2b944c-10
0.495

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

RAL-THA-3d7a794f-2
0.495

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CCn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-2
0.495

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CCn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-3
0.495

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

EDJ-MED-51d3200d-4
0.495

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)cc21

JAG-UCB-a3ef7265-20
0.494

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

MAT-POS-968e8d9c-1
0.494

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

EDG-MED-fe7487f8-9
0.494

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

MAT-POS-b3e365b9-3
0.494

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

MAT-POS-b3e365b9-4
0.494

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

NAU-LAT-b7d8c353-7
0.494

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

NAU-LAT-8502cac5-16
0.494

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

BRU-CON-c4e3408a-1
0.494

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-6
0.494

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-13
0.494

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

RAL-THA-b74298ba-3
0.494

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O=C(Nc1nncn1C1CC1O)C1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-21
0.494

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

JAG-UCB-119787ef-1
0.494

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Cc1ccn2cnnc2c1NC(=O)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-11
0.490

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NC(N)=NC(=O)c1cncc(NC(=O)[C@H]2CCOc3ccc(Cl)cc32)n1

MAK-UNK-f481d203-5
0.490

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NC(N)=NC(=O)c1cncc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)n1

MAK-UNK-f481d203-6
0.490

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O=C(Nc1n[nH]c2ccnc(Br)c12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-15
0.490

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NC(N)=NC(=O)c1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)n1

MAK-UNK-919546f0-3
0.490

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O=C(Nc1cncc2cnsc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b1ef24dc-6
0.489

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

BEN-DND-a7517465-5
0.489

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

BEN-DND-a7517465-2
0.489

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

PET-UNK-e274cad4-7
0.489

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O=C(Nc1cncc2sccc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-7f7e354d-1
0.489

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O=C(Nc1nnc2n1CCC2)C1CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-6
0.489

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O=C(Nc1cncn1C1CC1)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-1
0.489

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

JAG-UCB-c61058a9-7
0.489

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

JAG-UCB-c61058a9-22
0.489

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

JOH-UNI-1b27fa5e-7
0.489

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

MAT-POS-8293a91a-1
0.489

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

PET-UNK-3e029fdc-1
0.489

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

MAT-POS-afb6844f-1
0.489

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Cc1nn(C)c2[nH]nc(NC(=O)C3CCOc4ccc(Cl)cc43)c12

JAG-UCB-52b62a6f-14
0.485

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COc1c(Cl)ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c12

ALF-EVA-ced740bd-1
0.485

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NCc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-a2421bb6-3
0.485

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

VLA-UCB-50c39ae8-13
0.484

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O=C(Nc1cncc2[nH]c(=O)[nH]c12)C1CCOc2ccc(Cl)cc21

EDG-MED-0e5afe9d-2
0.484

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

JAG-UCB-52b62a6f-2
0.484

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O=C(Nc1nncc2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-2
0.484

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

VLA-UCB-05e51b3f-20
0.484

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

LON-WEI-0a73fcb8-3
0.484

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

JAG-UCB-52b62a6f-1
0.484

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

JAG-UCB-52b62a6f-3
0.484

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O=C(Nc1cncc2[nH]c(=O)[nH]c12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-fb4b7746-3
0.484

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Discussion:

Contributor: Robert Glen, University of Cambridge, Imperial College - Sun, 28 Jun 2020 21:06:55 +0000