Molecule Details

MAR-TRE-87acfbcc-12 View Submission
COC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OC
Molecular Properties
SMILES:
COC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OC
MW: 261.05
Fraction sp3: 0.44
HBA: 6
HBD: 2
Rotatable Bonds: 5
TPSA: 93.31
cLogP: 0.27
Covalent Warhead: ✗
Covalent Fragment: ✗

beta-keto/anhydride

Filter6_benzyl_halide

Ester

Long aliphatic chain

Alkyl Halide

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

MAR-TRE-87acfbcc-13
0.717

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

MAR-TRE-87acfbcc-79
0.562

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

MAR-TRE-87acfbcc-95
0.544

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

MAR-TRE-87acfbcc-41
0.540

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

MAR-TRE-87acfbcc-36
0.540

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

MAR-TRE-87acfbcc-67
0.536

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

MAR-TRE-87acfbcc-38
0.529

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

MAR-TRE-87acfbcc-47
0.528

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

MAR-TRE-87acfbcc-11
0.528

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

MAR-TRE-87acfbcc-99
0.525

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

MAR-TRE-87acfbcc-86
0.510

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

MAR-TRE-87acfbcc-20
0.509

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

MAR-TRE-87acfbcc-15
0.509

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

MAR-TRE-87acfbcc-7
0.509

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

MAR-TRE-87acfbcc-91
0.491

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

MAR-TRE-87acfbcc-97
0.483

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

MAR-TRE-87acfbcc-21
0.482

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

MAR-TRE-87acfbcc-16
0.474

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

MAR-TRE-87acfbcc-22
0.458

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

MAR-TRE-87acfbcc-9
0.458

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

MAR-TRE-87acfbcc-87
0.458

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

MAR-TRE-87acfbcc-46
0.456

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

MAR-TRE-87acfbcc-50
0.456

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

MAR-TRE-87acfbcc-35
0.450

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

MAR-TRE-87acfbcc-8
0.446

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

MAR-TRE-87acfbcc-70
0.444

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

MAR-TRE-87acfbcc-5
0.444

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

MAR-TRE-87acfbcc-2
0.441

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

MAR-TRE-87acfbcc-28
0.441

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

MAR-TRE-87acfbcc-32
0.441

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

MAR-TRE-87acfbcc-51
0.435

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

MAR-TRE-87acfbcc-25
0.435

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

MAR-TRE-87acfbcc-48
0.429

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

MAR-TRE-87acfbcc-53
0.429

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

MAR-TRE-87acfbcc-63
0.426

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

MAR-TRE-87acfbcc-59
0.422

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

MAR-TRE-87acfbcc-19
0.419

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

MAR-TRE-423310b6-26
0.418

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

MAR-TRE-87acfbcc-72
0.410

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

MAR-TRE-87acfbcc-71
0.397

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

MAR-TRE-87acfbcc-68
0.390

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

MAR-TRE-87acfbcc-83
0.385

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ClCc1ncc(NCCBr)[nH]1

MAR-TRE-87acfbcc-90
0.380

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

MAR-TRE-87acfbcc-49
0.379

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

MAR-TRE-87acfbcc-55
0.379

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

MAR-TRE-87acfbcc-62
0.373

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

MAR-TRE-87acfbcc-58
0.371

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

MAR-TRE-87acfbcc-24
0.365

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

MAR-TRE-87acfbcc-61
0.364

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

MAR-TRE-87acfbcc-1
0.360

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

MAR-TRE-87acfbcc-4
0.356

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

MAR-TRE-87acfbcc-37
0.356

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

MAR-TRE-87acfbcc-65
0.347

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

MAR-TRE-87acfbcc-33
0.344

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COC(=O)C(NC(=O)c1conc1CCl)C(=O)OC

MAR-TRE-a78003aa-33
0.344

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

MAR-TRE-87acfbcc-92
0.339

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NCCCCCCCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-89
0.333

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

MAR-TRE-87acfbcc-98
0.333

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

MAR-TRE-423310b6-57
0.333

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NCCNCCNCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-45
0.333

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COc1ccc(CNc2cnc(CCl)[nH]2)c(OC)c1

MAR-TRE-87acfbcc-94
0.328

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COC(=O)C(NC(=O)c1conc1CCl)C(C)=O

MAR-TRE-a78003aa-80
0.328

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

MAR-TRE-87acfbcc-82
0.328

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

MAR-TRE-87acfbcc-14
0.328

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

MAR-TRE-87acfbcc-27
0.328

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COC(=O)Cc1nnc(NC(=O)c2cncnc2)[nH]1

MAR-TRE-be9ff7d2-36
0.328

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

MAR-TRE-87acfbcc-26
0.327

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

MAR-TRE-87acfbcc-81
0.324

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O=C1OCCC1Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-100
0.323

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

MAR-TRE-87acfbcc-69
0.322

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

MAR-TRE-87acfbcc-10
0.318

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

MAR-TRE-87acfbcc-29
0.315

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

MAR-TRE-87acfbcc-34
0.313

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

MAR-TRE-87acfbcc-44
0.313

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

MAR-TRE-87acfbcc-6
0.312

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COC(=O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-51
0.312

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

MAR-TRE-87acfbcc-93
0.312

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COC(=O)CC(NC(=O)c1cncnc1)c1ccnc(Cl)c1

MAR-TRE-e82e6c98-46
0.311

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COC(=O)C(CC1OCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-71
0.309

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

MAR-TRE-87acfbcc-54
0.308

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

MAR-TRE-423310b6-22
0.306

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

MAR-TRE-87acfbcc-23
0.306

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ClCc1ncc(NCc2cccnc2)[nH]1

MAR-TRE-87acfbcc-76
0.302

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COC(=O)C(C)NC(=O)C(C)NC(=O)c1cncnc1

MAR-TRE-c317dd82-48
0.302

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COC(=O)CC(NC(=O)c1cncnc1)c1cc(Cl)cc(Cl)c1

MAR-TRE-c317dd82-94
0.300

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COCC1CCCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-60
0.299

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

MAR-TRE-87acfbcc-30
0.295

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COC(=O)C(NC(=O)c1cncnc1)c1ccc(C(C)(C)C)cc1

MAR-TRE-9d18ae8c-85
0.294

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

MAR-TRE-423310b6-27
0.294

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

MAR-TRE-87acfbcc-3
0.293

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COC(=O)C(CC1CCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-34
0.292

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

MAR-TRE-85681e92-92
0.291

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COC(=O)C(C(=O)OC)c1nc(O)oc1CCl

MAR-TRE-8a25d817-64
0.288

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

MAR-TRE-85681e92-88
0.288

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CCC(NC(=O)c1conc1CCl)C(=O)OC

MAR-TRE-a78003aa-67
0.288

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COC(=O)C(NC(=O)c1cncnc1)c1ccc(OC)c(Cl)c1

MAR-TRE-a9136c7b-70
0.288

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COC(=O)C(Cl)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-10
0.284

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COC(=O)C(C)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-8
0.284

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COC(=O)C(NC(=O)CNC(=O)c1cncnc1)C(C)C

MAR-TRE-e82e6c98-77
0.284

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COC(=O)C(NC(=O)c1cncnc1)c1cccc(I)c1

MAR-TRE-4f781e27-14
0.282

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Discussion:

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