Molecule Details

JAN-GHE-f4ca5a00-21 View Submission
O=C(Nn1cncc1C1CC1)C1CCOc2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nn1cncc1C1CC1)C1CCOc2ccc(Cl)cc21
MW: 317.09
Fraction sp3: 0.38
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 56.15
cLogP: 3.05
Covalent Warhead: ✗
Covalent Fragment: ✗

Singel acyclic N-N bonds

O=C(Nn1cnnc1C1CC1)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-22
0.614

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O=C(Nn1nncc1C1CC1)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-23
0.595

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O=C(Nn1cnc2ccccc21)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-1
0.557

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Cn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-4
0.548

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

JAN-GHE-f4ca5a00-2
0.538

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CCn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-3
0.534

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O=C(Nc1cncn1C1CC1)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-1
0.529

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

PET-UNK-3e029fdc-1
0.529

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

ALP-POS-8b8a49e1-3
0.524

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

EDJ-MED-e9694d2b-1
0.523

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

ERI-UCB-9c7ec71b-2
0.523

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

RAL-THA-3d7a794f-2
0.517

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

MIC-UNK-fc94cdb5-2
0.506

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

JOH-UNI-16fcdf60-1
0.506

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

JAG-UCB-c61058a9-6
0.506

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

NAU-LAT-8502cac5-15
0.500

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)cc21

JAG-UCB-a3ef7265-20
0.500

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

MIC-UNK-42806bd5-4
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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O=C(Nc1nncn1C1CC1O)C1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-21
0.500

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

JAG-UCB-c61058a9-7
0.494

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

NAU-LAT-8502cac5-10
0.494

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Cn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-1
0.494

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COC1CC1n1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-32
0.489

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

EDG-MED-fe7487f8-8
0.489

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

ERI-UCB-9c7ec71b-4
0.489

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

VLA-UCB-53bdeed6-3
0.489

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O=C(Nc1nncn1C1CC1F)C1CCOc2ccc(Cl)cc21

JOH-UNI-d0d90dc1-3
0.489

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

JAG-UCB-c61058a9-2
0.484

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

MAT-POS-b3e365b9-3
0.483

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O=C(Nc1nccn1C1CC1)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-11
0.483

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

NAU-LAT-8502cac5-16
0.483

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

RAL-THA-b74298ba-3
0.483

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-13
0.483

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-6
0.483

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

EDG-MED-fe7487f8-9
0.483

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

JAG-UCB-c61058a9-41
0.483

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

VLA-UCB-53bdeed6-2
0.483

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

MAT-POS-b3e365b9-4
0.483

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

BRU-CON-c4e3408a-1
0.483

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O=C(NC1CN2CCC1CC2)C1CCOc2ccc(Cl)cc21

MIC-UNK-13557a72-2
0.483

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O=C(Nc1cnc2n1CCOC2)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-14
0.479

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

JAG-UCB-c61058a9-9
0.478

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

JAG-UCB-c61058a9-22
0.478

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

MIC-UNK-b12b7f76-1
0.478

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

ERI-UCB-a38d41be-1
0.473

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

NAU-LAT-b7d8c353-1
0.473

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

MAK-UNK-f481d203-1
0.473

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

JAG-UCB-c61058a9-44
0.473

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

NAU-LAT-8502cac5-12
0.473

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O=C(Nc1cnccc1CO)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-7
0.473

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

MAK-UNK-919546f0-1
0.473

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

MAK-UNK-f481d203-2
0.473

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

MIC-UNK-4c7b8ba7-2
0.472

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

MIC-UNK-42806bd5-3
0.471

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

ALP-POS-8b8a49e1-1
0.471

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O=C(Nc1nnc2n1CCCC2)C1CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-7
0.468

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

BEN-DND-c852c98b-4
0.468

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

JAG-UCB-c61058a9-11
0.467

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CCn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-2
0.467

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

NAU-LAT-b7d8c353-7
0.467

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

BEN-DND-c852c98b-3
0.464

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O=C(Nc1nnc2n1CCC2)C1CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-6
0.462

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

JAG-UCB-52b62a6f-6
0.462

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

JOH-UNI-1b27fa5e-7
0.462

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

MAT-POS-2bb0cf2b-2
0.459

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

EDJ-MED-fb4b7746-1
0.459

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

JAG-UCB-52b62a6f-1
0.458

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

VLA-UCB-05e51b3f-20
0.458

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

VLA-UCB-50c39ae8-13
0.458

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

ADA-UCB-b1b30a00-7
0.458

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

ROB-UNI-569bc02e-1
0.458

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

MAT-POS-b3e365b9-1
0.457

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

MAT-POS-b3e365b9-2
0.457

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.457

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.457

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

BEN-DND-4f474d93-1
0.457

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O=C(Nc1cncc2cnccc12)C1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-3
0.457

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O=C(Nc1nncn1CCO)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-4
0.457

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

ALP-POS-ce760d3f-2
0.457

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

DAR-DIA-6a508060-7
0.457

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

ALP-POS-8b8a49e1-2
0.457

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

ALP-POS-8b8a49e1-4
0.456

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

ALP-POS-696356e4-1
0.453

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

ALP-POS-ce760d3f-7
0.453

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O=C(Nc1cncc2c1COCC2)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-10
0.453

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

EDG-MED-5d232de5-1
0.453

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

EDG-MED-5d232de5-2
0.453

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O=C(Nc1cncc2c1COCC2)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-8
0.453

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

ALP-POS-ce760d3f-3
0.453

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

BEN-DND-4f474d93-2
0.453

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

JOH-UNI-1b27fa5e-6
0.452

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

MAK-UNK-f481d203-5
0.449

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

BEN-DND-c852c98b-5
0.449

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

MAK-UNK-919546f0-3
0.449

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O=C(Nc1cncc2c1CCNC2)C1CCOc2ccc(Cl)cc21

NAU-LAT-b7d8c353-2
0.449

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O=C(Nc1cnccc1-n1cccn1)C1CCOc2ccc(Cl)cc21

NAU-LAT-b7d8c353-5
0.449

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

MAK-UNK-f481d203-6
0.449

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

BEN-DND-a7517465-2
0.448

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Discussion:

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