Molecule Details

MAR-TRE-87acfbcc-53 View Submission
N=C(N)NCCCCC(Nc1cnc(CCl)[nH]1)C(=O)O
Molecular Properties
SMILES:
N=C(N)NCCCCC(Nc1cnc(CCl)[nH]1)C(=O)O
MW: 302.13
Fraction sp3: 0.55
HBA: 4
HBD: 6
Rotatable Bonds: 9
TPSA: 139.91
cLogP: 0.67
Covalent Warhead: ✗
Covalent Fragment: ✗

Aliphatic long chain

imine

imine

Filter6_benzyl_halide

Imine 3

Long aliphatic chain

Alkyl Halide

CCCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-21
0.644

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CCCCCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-22
0.639

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O=C(O)C(CCO)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-91
0.603

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CCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-20
0.593

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CSCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-16
0.556

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CCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-41
0.542

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CCSCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-9
0.538

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COC(=O)CCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-67
0.538

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C[S+]([O-])CCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-87
0.538

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CSCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-15
0.516

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CC(C)CC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-7
0.516

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CC(C)CC(Nc1cnc(CCl)[nH]1)C(N)=O

MAR-TRE-87acfbcc-11
0.484

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O=C(O)CSCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-2
0.478

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Nc1ccc(CC(Nc2cnc(CCl)[nH]2)C(=O)O)cc1

MAR-TRE-87acfbcc-51
0.471

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O=C(O)C(Cc1c[nH]cn1)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-63
0.464

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CC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-79
0.459

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CC(C)CC(Nc1cnc(CCl)[nH]1)C(=O)NC(C)C(=O)O

MAR-TRE-87acfbcc-25
0.451

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CC(C)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-36
0.444

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CCC(C)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-47
0.439

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Cn1cncc1CC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-5
0.438

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O=C(O)C(Cc1cc(I)c(O)c(I)c1)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-59
0.438

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CC(O)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-38
0.438

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CCOC(=O)C(CCSC)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-97
0.431

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COC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OC

MAR-TRE-87acfbcc-12
0.429

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O=C(O)CCC(CC(=O)O)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-46
0.426

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CCOC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OCC

MAR-TRE-87acfbcc-13
0.409

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-50
0.406

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COC(=O)C(Cc1c[nH]cn1)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-99
0.405

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CC(c1ccccc1)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-35
0.403

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1cccs1

MAR-TRE-87acfbcc-28
0.394

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1ccccc1F

MAR-TRE-87acfbcc-19
0.378

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COC(=O)C(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-95
0.378

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N#CC(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-71
0.357

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CSCCC(CO)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-8
0.357

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O=C(O)CCCCCCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-58
0.356

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N#CC(N)C(C#N)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-70
0.353

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NC(CCOCCNc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-61
0.351

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N=C(N)SCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-4
0.343

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O=C(O)CNC(=O)CNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-49
0.343

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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O

FAR-UNI-9a76d7b5-1
0.333

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N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O

AAR-POS-fca48359-12
0.333

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NCCNCCNCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-45
0.324

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O=S(=O)(O)OCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-55
0.324

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NCCCCCCCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-89
0.324

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N=C(N)SCCCSC(=N)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-14
0.320

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O=C(O)CCC(=O)CNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-62
0.319

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COC(=O)CNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-86
0.319

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ClCc1ncc(NCCBr)[nH]1

MAR-TRE-87acfbcc-90
0.317

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CC(Nc1cnc(CCl)[nH]1)C(O)c1ccc(O)cc1

MAR-TRE-87acfbcc-72
0.316

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N=C(Nc1cnc(CCl)[nH]1)SCCCS(=O)(=O)O

MAR-TRE-87acfbcc-10
0.312

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Cn1ccn(C(CCCNC(=N)N)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-68
0.308

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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)O

SAL-INS-68b48d12-3
0.307

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CCOC(OCC)C(=O)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-48
0.306

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O=C1CSC(Nc2cnc(CCl)[nH]2)=N1

MAR-TRE-87acfbcc-37
0.306

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NC(=O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-39
0.303

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CC(=O)NC(CCCCN)C(=O)N(C)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-23
0.301

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CC(Nc1cnc(CCl)[nH]1)C(O)c1ccc(O)c(O)c1

MAR-TRE-87acfbcc-83
0.300

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Oc1cc(CNc2cnc(CCl)[nH]2)on1

MAR-TRE-87acfbcc-33
0.297

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N=C(N)NCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-59
0.297

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N=C(N)NCCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)O

SAL-INS-68b48d12-11
0.293

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CC(=O)N(CC(N)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-92
0.292

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NC(=O)NCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-16
0.289

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NCc1ccc(CNc2cnc(CCl)[nH]2)cc1

MAR-TRE-87acfbcc-98
0.288

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COC(=O)CCC(=O)CNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-32
0.286

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N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)O

SAL-INS-68b48d12-1
0.284

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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)O

SAL-INS-a5f8a8b9-1
0.284

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O=C(O)C(CCO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-36
0.284

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NC(=O)CC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-9
0.280

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O=C1OCCC1Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-100
0.280

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O=C(O)CN(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-26
0.279

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CC(=O)N(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-69
0.278

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O=C(O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-24
0.276

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Cc1ncc(CO)c(CNc2cnc(CCl)[nH]2)c1O

MAR-TRE-87acfbcc-34
0.275

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NS(=O)(=O)c1ccc(CCNc2cnc(CCl)[nH]2)cc1

MAR-TRE-87acfbcc-44
0.275

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CC(=O)CC(=O)N(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-6
0.273

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Oc1ccc(CNc2cnc(CCl)[nH]2)cc1O

MAR-TRE-87acfbcc-93
0.273

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CCOC(=O)CN(C(=O)CCl)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-27
0.269

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Oc1cc(O)c(CCNc2cnc(CCl)[nH]2)cc1O

MAR-TRE-87acfbcc-54
0.269

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NC(=O)NCC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-88
0.268

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CCCC(C(=O)Nc1cnc(CCl)[nH]1)c1ccc(O)c(O)c1

MAR-TRE-87acfbcc-29
0.264

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O=C(O)C(CCl)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-42
0.264

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ClCc1ncc(NCc2cccnc2)[nH]1

MAR-TRE-87acfbcc-76
0.263

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COC(=O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-56
0.263

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O=C(O)CN(C(=O)CCc1ccco1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-3
0.261

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CCOC(=O)Cc1csc(Nc2cnc(CCl)[nH]2)n1

MAR-TRE-87acfbcc-65
0.261

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O=C(O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-72
0.260

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O=C(O)C(CS(=O)(=O)O)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-82
0.260

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O=C(O)C(CS(=O)O)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-45
0.260

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NC(CCCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-41
0.259

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O=C(O)CNCCN(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-74
0.259

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NC(=O)CC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-73
0.257

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NC(CSCC(Nc1c[nH]nc1CCl)C(=O)O)C(=O)O

MAR-TRE-423310b6-31
0.256

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COc1cc(CCNc2cnc(CCl)[nH]2)ccc1O

MAR-TRE-87acfbcc-81
0.256

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N=C(N)NCCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)O

SAL-INS-68b48d12-9
0.255

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O=C(O)CC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-7
0.253

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CCOC(=O)CN(C(C)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-82
0.253

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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)O

SAL-INS-68b48d12-5
0.252

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N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)O

SAL-INS-68b48d12-7
0.248

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COC(=O)CN(C(=O)CCc1ccco1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-1
0.247

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COC(=O)CN(C=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-68
0.247

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 30 Jul 2020 12:22:46 +0000