Molecule Details

MAR-UCB-9ef021e0-1 View Submission
O=C(Nc1nncn1-c1ccccc1)[C@@H]1CCOc2ccc(=O)[nH]c21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1nncn1-c1ccccc1)[C@@H]1CCOc2ccc(=O)[nH]c21
MW: 337.12
Fraction sp3: 0.18
HBA: 6
HBD: 2
Rotatable Bonds: 3
TPSA: 101.9
cLogP: 1.46
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1nncn1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

MAT-UCB-70f7c0f7-6
0.554

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O=C(Nc1nncn1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-04c5403f-2
0.554

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O=C(Nc1nncn1-c1ccccc1)C1COc2ccc(Cl)cc21

NAU-LAT-8502cac5-6
0.489

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O=C(Nc1nncn1C1COC1)[C@@H]1CCOc2ccccc21

ANT-OPE-66a89c65-2
0.364

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O=C(Cc1cccc(Cl)c1)Nc1nncn1-c1ccccc1

NAU-LAT-e1818702-8
0.358

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Cc1c(Cl)ccc2c1C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-f8a0f917-2
0.353

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O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccccc21

EDJ-MED-2c295496-1
0.347

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O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21

EDJ-MED-0e996074-1
0.347

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)c(Cl)c21

RAL-THA-f8a0f917-1
0.347

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CC(C)(C)n1cnnc1NC(=O)[C@@H]1CCOc2ccccc21

ANT-OPE-66a89c65-1
0.343

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)c(F)c21

JOH-UNI-04a01eac-1
0.343

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

EDG-MED-fe7487f8-8
0.340

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Cc1ccc2c(c1)[C@@H](C(=O)Nc1nncn1C1CC1)CCO2

EDG-MED-a20b5824-1
0.333

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O=C(Nc1nncn1C1CCCC1)C1CCOc2ccccc21

ANT-OPE-3d7cb11b-4
0.333

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

RAL-THA-04c5403f-1
0.327

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C#Cc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-6ca1b233-1
0.327

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O=C(Nc1nncn1C1CC1F)C1CCOc2ccc(Cl)c(F)c21

JOH-UNI-d0d90dc1-1
0.324

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(O)cc21

JAG-UCB-c61058a9-34
0.324

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

ROB-UNI-569bc02e-1
0.321

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

ADA-UCB-b1b30a00-7
0.321

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Br)cc21

BRU-THA-a358fbdd-3
0.320

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

JAG-UCB-119787ef-1
0.320

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)cc21

JAG-UCB-a3ef7265-20
0.320

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

MAT-POS-968e8d9c-1
0.320

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(CO)cc21

RAL-THA-6ca1b233-3
0.320

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

JAG-UCB-c61058a9-17
0.320

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

ERI-UCB-9c7ec71b-4
0.314

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O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(C3CC3)cc21

EDG-MED-fe7487f8-3
0.314

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CCc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-6ca1b233-2
0.314

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Cn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-1
0.314

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N#Cc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

ANT-OPE-3d7cb11b-3
0.311

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N#Cc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

EDG-MED-4b32601a-2
0.311

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N#Cc1ccc2c(c1)[C@@H](C(=O)Nc1nncn1C1CC1)CCO2

EDG-MED-fe7487f8-1
0.311

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(C(F)F)cc21

RAL-THA-6ca1b233-4
0.311

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O=C(Nc1nncn1C1CC1O)C1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-21
0.308

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

RAL-THA-b74298ba-3
0.308

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

EDG-MED-fe7487f8-9
0.308

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

ERI-UCB-a38d41be-1
0.306

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(OC3CC3)cc21

JAG-UCB-c61058a9-35
0.303

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O=C(Nc1nncn1C1CC1F)C1CCOc2ccc(Cl)cc21

JOH-UNI-d0d90dc1-3
0.302

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(OCC(F)(F)F)cc21

JAG-UCB-c61058a9-37
0.301

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CCn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-2
0.299

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CCn1cnnc1NC(=O)[C@@H]1CCOc2ccc(Br)cc21

JAG-UCB-c61058a9-16
0.299

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O=C(Nc1nncn1C1CC1)[C@@H]1CCCOc2ccccc21

ANT-OPE-06da2058-1
0.298

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O=C(Nc1nncn1C1CC1)C1CCOc2c(F)cccc21

BRU-THA-a358fbdd-7
0.294

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O=C(Nc1nncn1CCO)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-4
0.294

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)nc21

EDJ-MED-e4b030d8-9
0.294

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Cc1nnc(NC(=O)C2CCOc3ccc(Cl)c(F)c32)n1C1CC1F

JOH-UNI-d0d90dc1-4
0.288

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O=C(Nc1nccn1C1CC1)C1CCOc2ccccc21

ANT-OPE-3d7cb11b-1
0.287

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

JAG-UCB-c61058a9-2
0.287

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COC1CC1n1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-32
0.286

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CN(C)C1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21

BRU-THA-a358fbdd-6
0.283

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Cc1ccn2cnnc2c1NC(=O)C1CCOc2ccccc21

NAU-LAT-8502cac5-7
0.282

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O=C(Nc1nncn1C1CC1)[C@@H]1CCc2ccccc2O1

JAG-UCB-c61058a9-15
0.282

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

JAG-UCB-c61058a9-44
0.278

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CC1(C)CC(C(=O)Nc2nncn2C2CC2)c2ccccc2O1

NAU-LAT-8502cac5-5
0.274

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CC1(C)CC(C(=O)Nc2nncn2C2CC2)c2ccccc2O1

BRU-THA-a358fbdd-5
0.274

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

NAU-LAT-8502cac5-16
0.271

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O=C(Nc1nncn1C1CC1)C1CCS(=O)(=O)c2ccccc21

NAU-LAT-8502cac5-8
0.269

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CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21

NAU-LAT-8502cac5-9
0.269

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O=C(Nc1nnc2n1CCCC2)C1CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-7
0.268

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O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21

NAU-LAT-8502cac5-2
0.267

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CN(C(=O)C1CCOc2ccccc21)c1nncn1C1CC1

ANT-OPE-3d7cb11b-2
0.267

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O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21

MIC-UNK-deda7a44-5
0.267

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O=C(Nc1nncn1C1CC1)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-c61058a9-18
0.267

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O=C(Nc1nncn1C1CC1)[C@@H]1COc2ccc(Br)cc21

JAG-UCB-c61058a9-19
0.267

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CC(C)n1c(NC(=O)C2CCOc3ccccc32)nc2ccccc21

NAU-LAT-8502cac5-1
0.266

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O=C(Nc1cncn1-c1cncnc1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-3
0.265

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CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

MIK-NEW-9ae4bfeb-1
0.264

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

RAL-THA-3d7a794f-2
0.264

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C[C@]1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-6
0.264

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CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

BRU-THA-a358fbdd-4
0.264

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

JOH-UNI-766085ab-1
0.264

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

VLA-UCB-05e51b3f-20
0.263

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

VLA-UCB-05e51b3f-19
0.263

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

VLA-UCB-50c39ae8-12
0.263

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

VLA-UCB-50c39ae8-13
0.263

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

JAG-UCB-52b62a6f-2
0.263

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O=C(Nc1cncn1-c1cccnc1)C1CCOc2ccc(Cl)cc21

MAT-POS-a54ce14d-1
0.263

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O=C(Nc1cncn1-c1cccnc1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-4
0.263

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O=C1CC(Oc2cc(Cl)cc3c2OCCC3C(=O)Nc2nncn2C2CC2)N1

JAG-UCB-c61058a9-40
0.263

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O=C1CC(Oc2cc(Cl)cc3c2OCCC3C(=O)Nc2nncn2C2CC2)N1

BAR-COM-df4db19c-1
0.263

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O=C1CC(Oc2cc(Cl)cc3c2OCC[C@H]3C(=O)Nc2nncn2C2CC2)N1

ADA-UCB-b1b30a00-10
0.263

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Cn1c(=O)[nH]c2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21

EDJ-MED-fb4b7746-4
0.263

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Cn1c(=O)[nH]c2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21

EDG-MED-0e5afe9d-1
0.263

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O=C1CC(Oc2cc(Cl)cc3c2OCC[C@H]3C(=O)Nc2nncn2C2CC2)N1

ALP-POS-beec22ab-1
0.263

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O=C1CC(Cc2cc(Cl)cc3c2OCCC3C(=O)Nc2nncn2C2CC2)N1

JAG-UCB-c61058a9-39
0.263

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O=C(Nc1nncn1C1CC1)[C@]1(Cc2ccccc2)CCOc2ccc(Cl)cc21

MIC-UNK-4ce148f7-2
0.263

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CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21

BRU-THA-a358fbdd-2
0.262

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O=C(Nc1nnc2n1CCC2)C1CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-6
0.261

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

BEN-DND-a7517465-7
0.261

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O=C(Nc1nncn1C1CC1)C1c2ccccc2Oc2ccccc21

NAU-LAT-8502cac5-4
0.260

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O=C(Nc1nccn1C1CC1)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-11
0.259

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

VLA-UCB-53bdeed6-2
0.259

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

ROB-UNI-569bc02e-6
0.259

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

EDJ-MED-51d3200d-3
0.259

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O=C(Nc1cnc2ccccn12)C1CCOc2ccc(Cl)cc21

MAT-POS-51833a24-1
0.259

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

BEN-DND-02317c5c-3
0.259

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O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2c(C3COC3)cc(Cl)cc21

BAR-COM-ace1b61b-1
0.259

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Cc1ccn2cnnc2c1NC(=O)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-11
0.259

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Discussion:

Contributor: Mark, UCB - Wed, 08 Jul 2020 02:54:51 +0000