Molecule Details

WAR-XCH-b6889685-56 View Submission
Cc1ccc(N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1
Molecular Properties
SMILES:
Cc1ccc(N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1
MW: 359.495
Fraction sp3: 0.37
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 66.64
cLogP: 2.74762
Covalent Warhead: ✗
Covalent Fragment: ✗

N,N-Dialkyl aniline derivatives (5)

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1

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CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CN(c1ccc(F)cc1)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-57
0.737

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Cc1cccc(N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-58
0.635

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Cc1ccc(N(C)CC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-4
0.625

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CC(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-53
0.607

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Cc1ccccc1N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-59
0.587

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CN(C1CCCCC1)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-55
0.574

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CCN(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-54
0.569

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CC(C)N(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-48
0.532

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Cc1ccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-25
0.523

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Cc1ccc(OCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-15
0.522

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CC(c1ccccc1)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-62
0.507

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Cc1ccc(C(C)NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-47
0.507

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COC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-9
0.500

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Cc1ccccc1C(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-63
0.500

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CC(c1cccs1)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-64
0.500

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Cc1ccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b72a1bbc-43
0.493

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CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(F)cc1

WAR-XCH-b6889685-5
0.486

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CC(C)NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-23
0.484

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CCN(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-49
0.477

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NS(=O)(=O)c1ccc(N2CCC(CO)CC2)cc1

WAR-XCH-b72a1bbc-14
0.475

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CCOCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-20
0.469

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Cc1cccc(N(C)CC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-6
0.466

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COCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-23
0.460

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Cc1ccncc1C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-17
0.449

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Cc1ccc(C2CCCN(CC3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)C2)cc1

WAR-XCH-b72a1bbc-24
0.443

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CCSCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-39
0.439

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NS(=O)(=O)c1ccc(N2CCC(N3CCCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-11
0.438

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NS(=O)(=O)c1ccc(N2CCC([C@@H]3CCCO3)CC2)cc1

WAR-XCH-b72a1bbc-18
0.433

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NS(=O)(=O)c1ccc(N2CCC(CN3CCCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-20
0.433

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Cc1cccc([C@@H]2CCC[C@@H]2N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-60
0.432

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NS(=O)(=O)c1ccc(N2CCC(N3CCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-10
0.431

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CN(C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)[C@H]1CCC[C@H]1c1ccccc1

WAR-XCH-b6889685-61
0.429

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NS(=O)(=O)c1ccc(N2CCC(CN3CCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-19
0.426

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Cc1cccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-27
0.425

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NS(=O)(=O)c1ccc(N2CCC(c3ccco3)CC2)cc1

WAR-XCH-b72a1bbc-7
0.424

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NS(=O)(=O)c1ccc(N2CCC(c3ccncc3)CC2)cc1

WAR-XCH-b72a1bbc-15
0.424

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Cc1ccccc1NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-30
0.423

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CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1cccc(Cl)c1

WAR-XCH-b6889685-7
0.421

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NS(=O)(=O)c1ccc(N2CCC(N3CCSCC3)CC2)cc1

WAR-XCH-b72a1bbc-12
0.418

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NS(=O)(=O)c1ccc(N2CCC(c3ccc(Br)s3)CC2)cc1

WAR-XCH-b72a1bbc-5
0.418

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NS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)s3)CC2)cc1

WAR-XCH-b72a1bbc-6
0.418

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NS(=O)(=O)c1ccc(N2CCC(c3ccsc3)CC2)cc1

WAR-XCH-b72a1bbc-16
0.418

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NS(=O)(=O)c1ccc(N2CCC(NC3CCCCC3)CC2)cc1

WAR-XCH-b6889685-24
0.418

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Cc1cccc(C(C)NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-49
0.416

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NS(=O)(=O)c1ccc(N2CCC(CN3CCSCC3)CC2)cc1

WAR-XCH-b72a1bbc-21
0.414

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NS(=O)(=O)c1ccc(N2CCSCC2)cc1

WAR-XCH-b72a1bbc-1
0.414

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CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(Cl)s1

WAR-XCH-b6889685-2
0.413

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CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1cccs1

WAR-XCH-b6889685-3
0.413

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Cc1cccc(OCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-16
0.408

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CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(Br)s1

WAR-XCH-b6889685-1
0.408

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NS(=O)(=O)c1ccc(N2CCC(Nc3ccccc3)CC2)cc1

WAR-XCH-b6889685-29
0.406

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NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(Br)s3)CC2)cc1

WAR-XCH-b6889685-32
0.403

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Cc1cccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b72a1bbc-45
0.403

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CC(NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(F)cc1

WAR-XCH-b6889685-48
0.400

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Cc1ccncc1SCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-38
0.397

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NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(F)cc3)CC2)cc1

WAR-XCH-b6889685-26
0.394

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Cc1ccccc1C1CCN(CC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)CC1

WAR-XCH-b6889685-11
0.392

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NS(=O)(=O)c1ccc(N2CCC(COc3ccsc3)CC2)cc1

WAR-XCH-b6889685-19
0.392

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NS(=O)(=O)c1ccc(N2CCC(Nc3cccs3)CC2)cc1

WAR-XCH-b6889685-33
0.389

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NS(=O)(=O)c1ccc(N2CCC(Nc3ccsc3)CC2)cc1

WAR-XCH-b6889685-31
0.389

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NS(=O)(=O)c1ccc(N2CCC(CSc3ccco3)CC2)cc1

WAR-XCH-b72a1bbc-42
0.387

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NS(=O)(=O)c1ccc(N2CCC(CSC3CCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-33
0.384

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NS(=O)(=O)c1ccc(N2CCC(NCC3CCCCC3)CC2)cc1

WAR-XCH-b6889685-43
0.384

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NS(=O)(=O)c1ccc(N2CCC(COc3ccc(Br)s3)CC2)cc1

WAR-XCH-b6889685-21
0.382

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NS(=O)(=O)c1ccc(N2CCC(CNc3ccc(F)cc3)CC2)cc1

WAR-XCH-b72a1bbc-44
0.378

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N#Cc1ccc(SCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b72a1bbc-34
0.377

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NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccccc4)CC3)CC2)cc1

WAR-XCH-b6889685-10
0.377

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NS(=O)(=O)c1ccc(N2CCC(CSc3ccsc3)CC2)cc1

WAR-XCH-b72a1bbc-37
0.373

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NS(=O)(=O)c1ccc(N2CCC(NCc3cccs3)CC2)cc1

WAR-XCH-b6889685-46
0.373

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NS(=O)(=O)c1ccc(N2CCC(CSc3ccncc3)CC2)cc1

WAR-XCH-b72a1bbc-36
0.373

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NS(=O)(=O)c1ccc(N2CCC(NCc3ccc(Cl)s3)CC2)cc1

WAR-XCH-b6889685-45
0.373

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NS(=O)(=O)c1ccc(N2CCC(NC3(c4ccccc4)CCCC3)CC2)cc1

WAR-XCH-b6889685-39
0.372

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NS(=O)(=O)c1ccc(N2CCC(COc3cccs3)CC2)cc1

WAR-XCH-b6889685-22
0.368

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NS(=O)(=O)c1ccc(N2CCC(NCc3ccc(Br)s3)CC2)cc1

WAR-XCH-b6889685-44
0.368

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NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(-c4ccsc4)cc3)CC2)cc1

WAR-XCH-b6889685-35
0.367

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Cc1ccccc1C1(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)CCCC1

WAR-XCH-b6889685-40
0.366

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NS(=O)(=O)c1ccc(N2CCC(c3nc4ccccc4s3)CC2)cc1

WAR-XCH-b72a1bbc-8
0.364

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NS(=O)(=O)c1ccc(N2CCC(CSc3ccc(Cl)s3)CC2)cc1

WAR-XCH-b72a1bbc-40
0.364

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NS(=O)(=O)c1ccc(N2CCC(CSc3cccnc3Cl)CC2)cc1

WAR-XCH-b72a1bbc-35
0.362

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NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccc(Cl)s4)CC3)CC2)cc1

WAR-XCH-b6889685-14
0.362

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NS(=O)(=O)c1ccc(N2CCC(CSc3ccccn3)CC2)cc1

WAR-XCH-b72a1bbc-41
0.359

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NS(=O)(=O)c1ccc(N2CCC(COc3cccc(F)c3)CC2)cc1

WAR-XCH-b6889685-18
0.359

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NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccsc4)CC3)CC2)cc1

WAR-XCH-b6889685-12
0.358

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NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccc(Br)s4)CC3)CC2)cc1

WAR-XCH-b6889685-13
0.358

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NS(=O)(=O)c1ccc(N2CCC(NC3(c4ccsc4)CCCC3)CC2)cc1

WAR-XCH-b6889685-41
0.358

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NS(=O)(=O)c1ccc(N2CCC(N3CCC(c4ccc(-c5ccccc5)cc4)CC3)CC2)cc1

WAR-XCH-b6889685-51
0.358

View
N#CC1CCCN(C(=O)C(=O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)C1

SAD-SAT-89668ff1-6
0.354

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NS(=O)(=O)c1ccc(N2CCC(CNc3cccc(F)c3)CC2)cc1

WAR-XCH-b72a1bbc-47
0.354

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NS(=O)(=O)c1ccc(N2CCC(Nc3cccc4ccccc34)CC2)cc1

WAR-XCH-b6889685-28
0.354

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NS(=O)(=O)c1ccc(N2CCC(COc3cccc(Cl)c3)CC2)cc1

WAR-XCH-b6889685-17
0.354

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NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4cccc(F)c4)CC3)CC2)cc1

WAR-XCH-b6889685-8
0.354

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NS(=O)(=O)c1ccc(N2CCC(CNc3cccc(Cl)c3)CC2)cc1

WAR-XCH-b72a1bbc-46
0.350

View
NS(=O)(=O)c1ccc(N2CCC(NC3(c4cccs4)CCCC3)CC2)cc1

WAR-XCH-b6889685-42
0.350

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4ccccc4)C3)CC2)cc1

WAR-XCH-b72a1bbc-28
0.349

View
NS(=O)(=O)c1ccc(N2CCC(Nc3cccc(-c4ccc(Br)s4)c3)CC2)cc1

WAR-XCH-b6889685-34
0.349

View
NS(=O)(=O)c1ccc(N2CCC(NC3(c4cccc(Cl)c4)CCCC3)CC2)cc1

WAR-XCH-b6889685-36
0.345

View
NS(=O)(=O)c1ccc(N2CCC(NC3(c4cccc(F)c4)CCCC3)CC2)cc1

WAR-XCH-b6889685-37
0.345

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4ccc(Br)s4)C3)CC2)cc1

WAR-XCH-b72a1bbc-30
0.341

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4cccc5ccccc45)CC3)CC2)cc1

WAR-XCH-b6889685-9
0.341

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NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4cccs4)C3)CC2)cc1

WAR-XCH-b72a1bbc-32
0.341

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Discussion:

Contributor: Warren Thompson, XChem - Diamond Light Source - Thu, 26 Mar 2020 23:45:46 +0000