Molecule Details

MAR-TRE-423310b6-31 View Submission
NC(CSCC(Nc1c[nH]nc1CCl)C(=O)O)C(=O)O
Molecular Properties
SMILES:
NC(CSCC(Nc1c[nH]nc1CCl)C(=O)O)C(=O)O
MW: 322.05
Fraction sp3: 0.5
HBA: 6
HBD: 5
Rotatable Bonds: 9
TPSA: 141.33
cLogP: 0.16
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter6_benzyl_halide

too many COOH groups (>1)

amino acid

Long aliphatic chain

Alkyl Halide

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

MAR-TRE-423310b6-53
0.695

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

MAR-TRE-423310b6-9
0.610

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

MAR-TRE-423310b6-42
0.607

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

MAR-TRE-423310b6-72
0.596

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

MAR-TRE-423310b6-7
0.576

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

MAR-TRE-423310b6-45
0.574

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

MAR-TRE-423310b6-36
0.567

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

MAR-TRE-423310b6-16
0.565

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

MAR-TRE-423310b6-39
0.556

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

MAR-TRE-423310b6-24
0.548

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

MAR-TRE-423310b6-29
0.548

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

MAR-TRE-423310b6-82
0.548

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

MAR-TRE-423310b6-73
0.533

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

MAR-TRE-423310b6-57
0.525

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

MAR-TRE-423310b6-56
0.515

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

MAR-TRE-423310b6-88
0.500

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

MAR-TRE-423310b6-27
0.485

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

MAR-TRE-423310b6-54
0.484

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

MAR-TRE-423310b6-21
0.478

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

MAR-TRE-423310b6-49
0.476

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

MAR-TRE-423310b6-26
0.468

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

MAR-TRE-423310b6-83
0.462

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O=C(O)C(Nc1c[nH]nc1CCl)c1ccccc1F

MAR-TRE-423310b6-68
0.451

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

MAR-TRE-423310b6-22
0.446

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NC(CCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-85
0.435

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

MAR-TRE-423310b6-23
0.426

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

MAR-TRE-423310b6-41
0.423

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NC(CCC(O)CNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-19
0.417

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NC(CCOCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-47
0.405

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O=C(O)CC(Nc1c[nH]nc1CCl)c1ccccc1

MAR-TRE-423310b6-62
0.403

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O=C(O)CCNc1c[nH]nc1CCl

MAR-TRE-423310b6-89
0.364

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O=C(O)CC(O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-71
0.362

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NCCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-69
0.343

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O=C(O)CNC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-17
0.338

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O=C(O)CCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-40
0.338

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NC(CSCC(N)C(=O)Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-1
0.333

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O=C(O)CCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-94
0.329

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COC(CNc1c[nH]nc1CCl)OC

MAR-TRE-423310b6-55
0.328

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NC(CSCC(N)C(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-80
0.324

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O=C(O)CCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-60
0.324

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N=C(N)SCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-8
0.324

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O=C(O)CCCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-32
0.320

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N=C(N)NCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-59
0.319

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CN(CCCCC(N)C(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-92
0.316

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CCOC(CNc1c[nH]nc1CCl)OCC

MAR-TRE-423310b6-15
0.314

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COC(=O)CCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-14
0.311

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

MAR-TRE-87acfbcc-2
0.307

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NCCNCCNCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-33
0.306

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O=S(=O)(O)CCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-91
0.306

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NCCNCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-86
0.306

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OCC(O)C(O)C(O)C(O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-87
0.297

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CN(c1c[nH]nc1CCl)C(C)(C)C(=O)O

MAR-TRE-423310b6-58
0.296

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N=C(Nc1c[nH]nc1CCl)SCCCS(=O)(=O)O

MAR-TRE-423310b6-67
0.295

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NC(CSCC(=O)Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-22
0.295

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Oc1cc(CNc2c[nH]nc2CCl)on1

MAR-TRE-423310b6-50
0.293

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

MAR-TRE-87acfbcc-15
0.292

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NCc1ccc(CNc2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-28
0.292

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NC(CSCC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-26
0.289

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OCc1ccccc1Sc1ccccc1CNc1c[nH]nc1CCl

MAR-TRE-423310b6-25
0.289

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NCCCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-81
0.288

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

MAR-TRE-4f39ef4a-35
0.286

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CN(c1c[nH]nc1CCl)C(CC(=O)O)C(=O)O

MAR-TRE-423310b6-20
0.280

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NC(CNC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-20
0.280

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NS(=O)(=O)c1ccc(CCNc2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-30
0.275

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CN(CC(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-76
0.268

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ClCc1n[nH]cc1NCc1ccco1

MAR-TRE-423310b6-65
0.267

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CN(CCCN)CCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-93
0.266

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COC(=O)CN(c1c[nH]nc1CCl)C(SC)SC

MAR-TRE-423310b6-64
0.266

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ClCc1n[nH]cc1NCc1cccnc1

MAR-TRE-423310b6-46
0.263

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

MAR-TRE-85681e92-73
0.261

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O=C(O)C1CN(c2c[nH]nc2CCl)C(=O)N1

MAR-TRE-423310b6-77
0.256

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

MAR-TRE-87acfbcc-53
0.256

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

MAR-TRE-87acfbcc-9
0.253

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CCOC(=O)C(C(=O)OCC)N(C=O)c1c[nH]nc1CCl

MAR-TRE-423310b6-75
0.253

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O=C(O)CNCCN(CC(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-13
0.253

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

MAR-TRE-87acfbcc-41
0.250

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

MAR-TRE-87acfbcc-21
0.247

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CCOC(=O)CN(C)c1c[nH]nc1CCl

MAR-TRE-423310b6-80
0.247

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O=C(O)c1cc(Cl)c(=O)n(-c2c[nH]nc2CCl)c1

MAR-TRE-423310b6-66
0.244

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

MAR-TRE-87acfbcc-16
0.244

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

MAR-TRE-87acfbcc-91
0.243

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Nc1cc(CC(Nc2cncnc2)C(=O)O)ccc1O

MAR-TRE-85681e92-42
0.241

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

MAR-TRE-87acfbcc-61
0.241

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

MAR-TRE-87acfbcc-7
0.240

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

MAR-TRE-87acfbcc-20
0.240

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

MAR-TRE-87acfbcc-79
0.239

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ClCc1n[nH]cc1NCc1nc2ccccc2[nH]1

MAR-TRE-423310b6-61
0.238

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COC1C=CC(CNc2c[nH]nc2CCl)(OC)O1

MAR-TRE-423310b6-18
0.238

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

MAR-TRE-87acfbcc-22
0.237

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O=C(O)CN(Cc1ccccc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-70
0.237

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

MAR-TRE-87acfbcc-67
0.237

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

MAR-TRE-87acfbcc-87
0.237

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NC(Cc1nc(O)oc1CCl)C(=O)O

MAR-TRE-8a25d817-41
0.236

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

MAR-TRE-85681e92-88
0.236

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CCOC(=O)C(c1csc(N)n1)N(O)c1c[nH]nc1CCl

MAR-TRE-423310b6-44
0.236

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

MAR-TRE-87acfbcc-63
0.235

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

MAR-TRE-a78003aa-91
0.234

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O=C(O)CC(NC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-12
0.234

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

MAR-TRE-85681e92-57
0.232

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

MAR-TRE-87acfbcc-97
0.229

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 30 Jul 2020 12:48:18 +0000