Molecule Details

MAR-TRE-87acfbcc-65 View Submission
CCOC(=O)Cc1csc(Nc2cnc(CCl)[nH]2)n1
Molecular Properties
SMILES:
CCOC(=O)Cc1csc(Nc2cnc(CCl)[nH]2)n1
MW: 300.04
Fraction sp3: 0.36
HBA: 6
HBD: 2
Rotatable Bonds: 6
TPSA: 79.9
cLogP: 2.45
Covalent Warhead: ✗
Covalent Fragment: ✗

Carboxylic acid esters

Filter6_benzyl_halide

aliphatic ester, not lactones

Ester

Alkyl Halide

aminothiazole

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

MAR-TRE-87acfbcc-13
0.389

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

MAR-TRE-87acfbcc-48
0.365

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

MAR-TRE-87acfbcc-97
0.358

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CCOC(=O)Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1

LON-WEI-5e7d1b3e-29
0.356

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CCOC(=O)Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1

LON-WEI-4d77710c-29
0.356

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CCOC(=O)Cc1csc(N(C=O)c2c[nH]nc2CCl)n1

MAR-TRE-423310b6-78
0.356

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

MAR-TRE-87acfbcc-12
0.347

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

MAR-TRE-87acfbcc-41
0.342

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

MAR-TRE-87acfbcc-86
0.342

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

MAR-TRE-87acfbcc-27
0.342

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

MAR-TRE-87acfbcc-82
0.342

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

MAR-TRE-87acfbcc-37
0.329

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

MAR-TRE-87acfbcc-47
0.325

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

MAR-TRE-87acfbcc-46
0.316

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

MAR-TRE-87acfbcc-79
0.315

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

MAR-TRE-87acfbcc-20
0.312

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

MAR-TRE-87acfbcc-32
0.309

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

MAR-TRE-87acfbcc-11
0.308

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

MAR-TRE-87acfbcc-36
0.307

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

MAR-TRE-87acfbcc-99
0.306

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

MAR-TRE-87acfbcc-9
0.305

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

MAR-TRE-87acfbcc-67
0.305

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

MAR-TRE-87acfbcc-87
0.305

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

MAR-TRE-87acfbcc-38
0.303

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

MAR-TRE-87acfbcc-21
0.300

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

MAR-TRE-87acfbcc-95
0.298

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CC(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1

MAR-TRE-7f7bb9f0-63
0.297

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

MAR-TRE-87acfbcc-7
0.295

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

MAR-TRE-87acfbcc-15
0.295

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

MAR-TRE-87acfbcc-55
0.295

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

MAR-TRE-87acfbcc-25
0.294

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

MAR-TRE-87acfbcc-58
0.293

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

MAR-TRE-87acfbcc-14
0.293

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

MAR-TRE-87acfbcc-28
0.293

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

MAR-TRE-87acfbcc-62
0.291

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

MAR-TRE-87acfbcc-61
0.291

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

MAR-TRE-87acfbcc-22
0.289

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

MAR-TRE-87acfbcc-68
0.287

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

MAR-TRE-87acfbcc-5
0.287

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CCOC(=O)CN(Cc1ccccc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-31
0.286

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ClCc1ncc(NCCBr)[nH]1

MAR-TRE-87acfbcc-90
0.286

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

MAR-TRE-87acfbcc-63
0.286

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

MAR-TRE-87acfbcc-91
0.282

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

MAR-TRE-87acfbcc-1
0.281

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

MAR-TRE-87acfbcc-16
0.280

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

MAR-TRE-87acfbcc-51
0.279

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

MAR-TRE-87acfbcc-4
0.278

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NCCNCCNCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-45
0.278

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

MAR-TRE-87acfbcc-49
0.278

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

MAR-TRE-87acfbcc-59
0.273

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

MAR-TRE-87acfbcc-29
0.272

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

MAR-TRE-87acfbcc-35
0.271

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

MAR-TRE-87acfbcc-10
0.271

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CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-32
0.269

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

MAR-TRE-87acfbcc-50
0.268

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

MAR-TRE-87acfbcc-34
0.267

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NCCCCCCCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-89
0.263

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

MAR-TRE-87acfbcc-98
0.263

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

MAR-TRE-87acfbcc-2
0.262

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

MAR-TRE-87acfbcc-54
0.262

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

MAR-TRE-87acfbcc-53
0.261

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CCOC(=O)CC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-16
0.259

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

MAR-TRE-87acfbcc-8
0.259

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

MAR-TRE-87acfbcc-24
0.259

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CCOC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-18
0.256

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CCOC(=O)CNC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-14
0.256

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Cc1occc1C(=O)Nc1nc(CC(=O)Nc2cccnc2)cs1

MAR-TRE-2fd8122f-26
0.255

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

MAR-TRE-87acfbcc-70
0.253

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

MAR-TRE-423310b6-80
0.253

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

MAR-TRE-87acfbcc-74
0.253

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

MAR-TRE-87acfbcc-44
0.253

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

MAR-TRE-87acfbcc-19
0.253

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CCOC(=O)CNC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-4
0.253

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CC(C)(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1

MAR-TRE-9c797165-33
0.253

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

MAR-TRE-87acfbcc-92
0.250

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

MAR-TRE-87acfbcc-6
0.250

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

MAR-TRE-87acfbcc-81
0.250

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

MAR-TRE-87acfbcc-94
0.250

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CCOC(=O)CC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-52
0.247

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Cc1ccc(S(=O)(=O)N(CC(=O)O)c2cnc(CCl)[nH]2)cc1

MAR-TRE-87acfbcc-77
0.244

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

MAR-TRE-36bf7dba-56
0.244

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CCCNC(=O)C(C)NC(=O)N(C)Cc1csc(C)n1

ALE-UNK-fca05062-9
0.244

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

MAR-TRE-87acfbcc-72
0.244

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

MAR-TRE-36bf7dba-36
0.244

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

MAR-TRE-e82e6c98-13
0.242

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CCCCC(C(=O)O)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-67
0.241

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CCOC(=O)CC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-6
0.241

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O=C1OCCC1Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-100
0.241

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

MAR-TRE-87acfbcc-33
0.241

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CCOC(=O)CN(C(C)=O)c1cncnc1

MAR-TRE-85681e92-55
0.241

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CC(Sc1nc(CC(=O)O)cs1)C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-66
0.240

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CCOC(=O)C(NC(=O)c1conc1CCl)C(C)=O

MAR-TRE-a78003aa-63
0.239

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CCOC(=O)CC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-19
0.238

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CCOC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-47
0.238

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COC(=O)CC(CC(=O)OC)c1nc(O)sc1CCl

MAR-TRE-aca67d11-50
0.237

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

MAR-TRE-87acfbcc-69
0.237

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

MAR-TRE-87acfbcc-26
0.237

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

MAR-TRE-87acfbcc-23
0.237

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

MAR-TRE-87acfbcc-93
0.235

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CCCCOC(=O)C1CCC(=O)N1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-84
0.235

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Discussion:

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