Molecule Details

MIC-UNK-42806bd5-3 View Submission
O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)CN1
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)CN1
MW: 294.08
Fraction sp3: 0.43
HBA: 3
HBD: 2
Rotatable Bonds: 2
TPSA: 67.43
cLogP: 1.21
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Ordered: 2020-11-16
Synthesis Location: enamine
Shipped: 2020-12-21

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

ALP-POS-8b8a49e1-1
1.000

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

ALP-POS-8b8a49e1-4
0.736

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

ALP-POS-8b8a49e1-3
0.676

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

MIC-UNK-fc94cdb5-2
0.671

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

MIC-UNK-42806bd5-4
0.622

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

MIC-UNK-4c7b8ba7-2
0.582

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

ALP-POS-8b8a49e1-2
0.542

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

NAU-LAT-64bf4c5d-1
0.542

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O=C(NC1CN2CCC1CC2)C1CCOc2ccc(Cl)cc21

MIC-UNK-13557a72-2
0.537

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

DAR-DIA-6a508060-7
0.524

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

JOH-UNI-f51e3bbc-1
0.517

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

EDJ-MED-ba7e64f2-2
0.517

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

NAU-LAT-b7d8c353-4
0.512

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

BEN-DND-b89db3f2-2
0.512

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CS(=O)(=O)c1ccncc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21

MAK-UNK-f481d203-1
0.506

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CS(=O)(=O)c1ccncc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21

MAK-UNK-f481d203-2
0.506

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

EDJ-MED-e9694d2b-1
0.506

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CS(=O)(=O)c1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

MAK-UNK-919546f0-1
0.506

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

EDG-MED-fe7487f8-8
0.506

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

ERI-UCB-9c7ec71b-2
0.506

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O=C(Nc1cnccc1CO)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-7
0.506

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O=C(Nc1nncn1C1CC1O)C1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-21
0.500

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O=C(Nc1nccn1C1CC1)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-11
0.500

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

JAG-UCB-119787ef-1
0.500

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

MAT-POS-968e8d9c-1
0.500

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

MAT-POS-b3e365b9-3
0.500

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

MAT-POS-b3e365b9-4
0.500

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)cc21

JAG-UCB-a3ef7265-20
0.500

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-6
0.500

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

BRU-CON-c4e3408a-1
0.500

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-13
0.500

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Cn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-4
0.494

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Cn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-1
0.494

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

NAU-LAT-8502cac5-10
0.494

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

ERI-UCB-9c7ec71b-4
0.488

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

VLA-UCB-53bdeed6-3
0.488

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O=C(Nn1nncc1C1CC1)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-23
0.488

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

VLA-UNK-0ffe3317-2
0.488

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

MAT-POS-a3f7f96a-2
0.488

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

RAL-THA-3d7a794f-2
0.483

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CCn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-2
0.483

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

NAU-LAT-8502cac5-15
0.482

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

NAU-LAT-8502cac5-16
0.482

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

RAL-THA-b74298ba-3
0.482

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

NAU-LAT-b7d8c353-7
0.482

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

EDG-MED-fe7487f8-9
0.482

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

VLA-UCB-53bdeed6-2
0.482

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

JAG-UCB-c61058a9-41
0.482

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

PET-UNK-158bee2a-7
0.482

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

VLA-UCB-05e51b3f-18
0.478

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

VLA-UCB-50c39ae8-11
0.478

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

JAG-UCB-52b62a6f-7
0.478

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

FRA-DIA-e29753f2-1
0.478

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

NAU-LAT-b7d8c353-3
0.478

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

JAG-UCB-c61058a9-45
0.478

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

BEN-DND-b89db3f2-1
0.478

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

MAT-POS-14f31916-5
0.478

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

JAG-UCB-52b62a6f-6
0.477

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

MAT-POS-8293a91a-1
0.477

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

MIC-UNK-b12b7f76-1
0.477

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

MAT-POS-afb6844f-1
0.477

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

JOH-UNI-1b27fa5e-7
0.477

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

JAG-UCB-c61058a9-7
0.477

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

JAG-UCB-c61058a9-22
0.477

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

MAT-POS-b5c94171-1
0.477

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

MAT-POS-7ddaf7de-4
0.477

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

EDG-MED-0e5afe9d-2
0.473

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

JAG-UCB-52b62a6f-16
0.473

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

ROB-UNI-569bc02e-1
0.473

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

EDJ-MED-fb4b7746-3
0.473

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

ADA-UCB-b1b30a00-7
0.473

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O=C(Nc1nncn1CCO)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-4
0.472

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

BEN-DND-4f474d93-1
0.472

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O=C(Nc1cncc2cnccc12)C1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-3
0.472

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

ALP-POS-ce760d3f-2
0.472

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

EDJ-MED-51d3200d-3
0.472

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NC1CCc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc21

MAT-POS-a2421bb6-1
0.472

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

ERI-UCB-a38d41be-1
0.472

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

MAT-POS-afb6844f-4
0.472

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

PET-UNK-b1ef24dc-7
0.472

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

NAU-LAT-8502cac5-12
0.471

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

NAU-LAT-b7d8c353-1
0.471

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O=C(Nn1cncc1C1CC1)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-21
0.471

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O=C(Nn1cnnc1C1CC1)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-22
0.471

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

LON-WEI-0a73fcb8-6
0.471

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O=C(Nc1nncn1C1CC1F)C1CCOc2ccc(Cl)cc21

JOH-UNI-d0d90dc1-3
0.471

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

MAT-POS-1f3c8e6f-1
0.471

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

JAG-UCB-c61058a9-6
0.471

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

JOH-UNI-16fcdf60-1
0.471

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O=C(Nc1cnc(F)c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-5
0.467

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

EDJ-MED-ba7e64f2-3
0.467

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

EDJ-MED-51d3200d-1
0.467

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

BEN-DND-a7517465-7
0.467

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

JAG-UCB-52b62a6f-9
0.467

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

NAU-LAT-8502cac5-13
0.467

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

BEN-DND-c852c98b-4
0.467

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

ALP-POS-ce760d3f-3
0.467

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

JAG-UCB-52b62a6f-17
0.467

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

EDJ-MED-ba7e64f2-1
0.467

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

JOH-SUS-a69c159d-2
0.467

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Discussion:

Contributor: Michal K - Fri, 10 Jul 2020 08:22:24 +0000