Molecule Details

MAR-TRE-d0525fbf-11 View Submission
O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1ccc(F)cc1Cl
Molecular Properties
SMILES:
O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1ccc(F)cc1Cl
MW: 386.07
Fraction sp3: 0.12
HBA: 7
HBD: 1
Rotatable Bonds: 4
TPSA: 94.18
cLogP: 1.55
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-8643757677
MolPort: MolPort-010-907-027

Filter82_pyridinium

multiple aromatic rings

dyes5A(27)

O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1cc(F)ccc1F

MAR-TRE-7f7bb9f0-9
0.770

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Cc1ccccc1CNC(=O)Cn1c(=O)c2nncn2c2ncccc21

MAR-TRE-b77b7921-29
0.659

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O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1ccc(Cl)cc1

MAR-TRE-4b834d9a-13
0.656

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O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1ccccc1

MAR-TRE-74c6519b-27
0.640

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O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1cccs1

MAR-TRE-4b834d9a-61
0.637

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Cc1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3Cl)c3cccnc3n12

MAR-TRE-d0525fbf-7
0.632

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CC(C)c1ccc(CNC(=O)Cn2c(=O)c3nncn3c3ncccc32)cc1

MAR-TRE-04c86cea-4
0.617

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccc(F)cc1Cl

MAR-TRE-b77b7921-43
0.551

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C[C@H](NC(=O)Cn1c(=O)c2nncn2c2ncccc21)c1ccccc1

MAR-TRE-3e4e6814-76
0.526

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(F)cc3Cl)c3cccnc32)cc1

MAR-TRE-d0525fbf-44
0.519

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Cc1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3F)c3cccnc3n12

MAR-TRE-d0525fbf-4
0.481

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Cc1nnc2c(=O)n(CC(=O)NCc3cc(F)ccc3F)c3cccnc3n12

MAR-TRE-7f7bb9f0-5
0.476

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccccc2Cl)c2cccnc21

MAR-TRE-4b834d9a-55
0.469

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2Cl)c2cccnc21

MAR-TRE-4b834d9a-95
0.469

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-4b834d9a-76
0.442

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CCn1c(=O)c(=O)n(CC(=O)NCc2cccc(F)c2)c2cccnc21

MAR-TRE-4b834d9a-25
0.422

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Cc1nnc2c(=O)n(CC(=O)NCc3cccc(F)c3)c3cccnc3n12

MAR-TRE-4b834d9a-21
0.421

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Cc1nnc2c(=O)n(CC(=O)NCc3ccc(F)c(Cl)c3)c3cccnc3n12

MAR-TRE-d0525fbf-5
0.418

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-4b834d9a-33
0.416

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccc(F)cc1F

MAR-TRE-d0525fbf-21
0.415

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Cn1c(=O)c(=O)n(CC(=O)NCc2cccc(F)c2)c2cccnc21

MAR-TRE-4b834d9a-2
0.412

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1cc(F)ccc1F

MAR-TRE-7f7bb9f0-22
0.411

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Cc1nnc2c(=O)n(CC(=O)NCc3ccccc3F)c3cccnc3n12

MAR-TRE-4b834d9a-15
0.411

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccc(F)cc1F

MAR-TRE-b77b7921-27
0.411

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Cc1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc3n12

MAR-TRE-4b834d9a-14
0.410

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1cc(F)ccc1F

MAR-TRE-4b834d9a-36
0.407

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-4b834d9a-99
0.406

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CCc1nnc2c(=O)n(CC(=O)NCc3cccc(F)c3)c3cccnc3n12

MAR-TRE-4b834d9a-20
0.405

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-04c86cea-69
0.404

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O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)NCc1cc(F)ccc1F

MAR-TRE-3e4e6814-19
0.404

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Cc1cc2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc3n2n1

MAR-TRE-4b834d9a-18
0.402

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Cc1nnc2c(=O)n(CC(=O)NCc3cc(F)cc(F)c3)c3cccnc3n12

MAR-TRE-7f7bb9f0-7
0.402

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CCc1nnc2c(=O)n(CC(=O)NCc3ccccc3F)c3cccnc3n12

MAR-TRE-4b834d9a-9
0.400

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(F)cc3F)c3cccnc32)cc1

MAR-TRE-b77b7921-20
0.400

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2OC)c2cccnc21

MAR-TRE-d0525fbf-43
0.398

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1ccc(F)cc1F

MAR-TRE-04c86cea-9
0.396

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3cc(F)ccc3F)c3cccnc32)cc1

MAR-TRE-3e4e6814-4
0.396

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1cc(F)ccc1F

MAR-TRE-74c6519b-16
0.396

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COc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c(OC)c1

MAR-TRE-d0525fbf-23
0.396

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Cc1ccccc1CNC(=O)Cn1c(=O)c2nnc(C)n2c2ncccc21

MAR-TRE-74c6519b-10
0.396

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CCc1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc3n12

MAR-TRE-4b834d9a-11
0.394

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-f6f5f473-50
0.394

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Cc1ccc(C)c(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)c1

MAR-TRE-b77b7921-23
0.394

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2C)c2cccnc21

MAR-TRE-74c6519b-78
0.392

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COc1ccccc1CNC(=O)Cn1c(=O)c2cc(C)nn2c2ncccc21

MAR-TRE-d0525fbf-38
0.391

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COc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1OC

MAR-TRE-d0525fbf-28
0.390

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(F)cc3F)c3cccnc32)cc1

MAR-TRE-d0525fbf-2
0.389

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Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc32)cc1

MAR-TRE-04c86cea-73
0.389

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COc1ccccc1CNC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21

MAR-TRE-4b834d9a-8
0.388

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Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)NCc3ccccc3F)c3cccnc32)cc1

MAR-TRE-04c86cea-74
0.387

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COc1ccc(-n2c(=O)n(CC(=O)NCc3cc(F)ccc3F)c3cccnc32)cc1

MAR-TRE-7f7bb9f0-1
0.386

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Cc1nnc2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc3n12

MAR-TRE-4b834d9a-12
0.385

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Cc1cc2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc3n2n1

MAR-TRE-4b834d9a-22
0.382

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CCc1nnc2c(=O)n(CC(=O)NCc3ccccc3C)c3cccnc3n12

MAR-TRE-74c6519b-9
0.382

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Cc1nnc2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)c3cccnc3n12

MAR-TRE-4b834d9a-6
0.380

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COc1ccc(OC)c(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-9c797165-25
0.380

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccccc3Cl)c3cccnc32)cc1

MAR-TRE-d0525fbf-12
0.378

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccco2)c2cccnc21

MAR-TRE-7f7bb9f0-85
0.376

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Cc1cc2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)c3cccnc3n2n1

MAR-TRE-4b834d9a-5
0.376

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CCc1nnc2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc3n12

MAR-TRE-4b834d9a-10
0.375

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COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c(OC)c1

MAR-TRE-d0525fbf-71
0.374

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Cc1cccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)c1

MAR-TRE-74c6519b-8
0.373

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-b77b7921-7
0.372

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COc1ccccc1CNC(=O)Cn1c(=O)c(=O)n(Cc2ccc(C)cc2)c2ncccc21

MAR-TRE-04c86cea-12
0.372

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CCn1c(=O)c(=O)n(CC(=O)NCc2cccc(C)c2)c2cccnc21

MAR-TRE-74c6519b-25
0.371

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CCc1ccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)cc1

MAR-TRE-b77b7921-4
0.370

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CCc1nnc2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)c3cccnc3n12

MAR-TRE-4b834d9a-4
0.369

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CCn1c(=O)c(=O)n(CC(=O)NCc2cccs2)c2cccnc21

MAR-TRE-4b834d9a-40
0.369

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Cc1nnc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n12

MAR-TRE-3e4e6814-12
0.368

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccccc1F

MAR-TRE-4b834d9a-54
0.367

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Cc1nnc2c(=O)n(CC(=O)NCc3cccs3)c3cccnc3n12

MAR-TRE-4b834d9a-37
0.367

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3e4e6814-5
0.366

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Cc1nn(C)c(C)c1CNC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ncccc21

MAR-TRE-4b834d9a-93
0.366

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CCn1c(=O)c(=O)n(CC(=O)NCCc2ccccc2Cl)c2cccnc21

MAR-TRE-3e4e6814-90
0.364

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1cccc(F)c1

MAR-TRE-4b834d9a-69
0.364

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Cc1cc2c(=O)n(CC(=O)NCc3cccs3)c3cccnc3n2n1

MAR-TRE-4b834d9a-47
0.364

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Cc1ccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)cc1C

MAR-TRE-b77b7921-2
0.364

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CCc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)cc1

MAR-TRE-b77b7921-54
0.363

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccco2)c2cccnc21

MAR-TRE-7f7bb9f0-17
0.363

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Cc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-b77b7921-11
0.362

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Cc1ccc(CNC(=O)Cn2c(=O)c(=O)n(Cc3ccc(C)cc3)c3ncccc32)cc1

MAR-TRE-f6f5f473-66
0.362

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Cc1cc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n2n1

MAR-TRE-3e4e6814-14
0.361

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Cc1ccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)cc1

MAR-TRE-74c6519b-6
0.361

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Cc1ccccc1CNC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21

MAR-TRE-74c6519b-86
0.360

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CSc1ccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)cc1

MAR-TRE-b77b7921-3
0.360

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Cc1nnc2c(=O)n(CC(=O)NCc3ccc(C(C)C)cc3)c3cccnc3n12

MAR-TRE-04c86cea-1
0.360

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CCc1nnc2c(=O)n(CC(=O)NCc3cccc(C)c3)c3cccnc3n12

MAR-TRE-74c6519b-7
0.360

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Cc1nnc2c(=O)n(CC(=O)NCC(C)C)c3cccnc3n12

MAR-TRE-9c797165-45
0.359

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Cn1c(=O)c(=O)n(CC(=O)NCc2cccs2)c2cccnc21

MAR-TRE-4b834d9a-7
0.359

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccc(C)cc2)c2cccnc21

MAR-TRE-74c6519b-73
0.359

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COc1ccc(OC)c(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1

MAR-TRE-7f7bb9f0-73
0.359

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COc1ccccc1CNC(=O)Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21

MAR-TRE-b77b7921-19
0.359

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)c2cccnc21

MAR-TRE-d0525fbf-39
0.357

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CCc1nnc2c(=O)n(CC(=O)NCc3cccs3)c3cccnc3n12

MAR-TRE-d0525fbf-41
0.357

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1cccc(Cl)c1

MAR-TRE-b77b7921-8
0.357

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccc(C)o2)c2cccnc21

MAR-TRE-67513f76-27
0.356

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccc(Cl)cc1

MAR-TRE-4b834d9a-35
0.355

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CCc1nnc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n12

MAR-TRE-3e4e6814-7
0.355

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1cccc(F)c1

MAR-TRE-04c86cea-60
0.351

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-4b834d9a-60
0.349

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 28 Jun 2020 17:21:47 +0000