Molecule Details

MAR-TRE-8a25d817-37 View Submission
CCOC(=O)C(C(=O)OCC)c1nc(O)oc1CCl
Molecular Properties
SMILES:
CCOC(=O)C(C(=O)OCC)c1nc(O)oc1CCl
MW: 291.05
Fraction sp3: 0.55
HBA: 7
HBD: 1
Rotatable Bonds: 6
TPSA: 98.86
cLogP: 1.33
Covalent Warhead: ✗
Covalent Fragment: ✗

beta-keto/anhydride

Carboxylic acid esters

Filter6_benzyl_halide

aliphatic ester, not lactones

Ester

Long aliphatic chain

Dye 11

Alkyl Halide

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

MAR-TRE-8a25d817-64
0.733

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

MAR-TRE-8a25d817-96
0.620

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CCCC(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-87
0.500

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CC(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-65
0.490

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CCCCC(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-58
0.482

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CC(C)C(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-76
0.472

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O=C(O)C(F)c1nc(O)oc1CCl

MAR-TRE-8a25d817-53
0.462

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CCCCCCC(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-61
0.458

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CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-32
0.455

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CCOC(=O)C(Br)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-62
0.448

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CC(Br)C(=O)C(=O)C(C)c1nc(O)oc1CCl

MAR-TRE-8a25d817-54
0.439

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O=C(O)CC(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-38
0.436

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CCOC(=O)CCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-39
0.433

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O=C(O)C(Br)C(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-2
0.429

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CCOC(=O)C(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-88
0.429

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

MAR-TRE-8a25d817-6
0.424

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CCOC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-15
0.407

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CCOC(=O)C(C)(C(=O)OCC)c1nc(O)oc1CCl

MAR-TRE-8a25d817-34
0.407

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CCCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-11
0.407

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COC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-51
0.400

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

MAR-TRE-8a25d817-19
0.393

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CCC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-86
0.382

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CCOC(=O)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-90
0.381

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CCOC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-35
0.375

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CC(=O)OCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-44
0.373

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O=C(CCl)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-81
0.370

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NC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-59
0.370

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COCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-94
0.368

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CCOC(CCc1nc(O)oc1CCl)OCC

MAR-TRE-8a25d817-43
0.367

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

MAR-TRE-8a25d817-4
0.364

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COC(=O)CC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-5
0.362

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C=CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-16
0.361

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COC(=O)C(Cl)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-30
0.361

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COC(=O)C(C)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-8
0.361

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CC(=O)OCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-91
0.356

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O=C(O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-72
0.352

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C=CCOC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-97
0.350

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COC(=O)CC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-27
0.350

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

MAR-TRE-8a25d817-41
0.345

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CC(C)(C)C(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-42
0.345

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COC(=O)CCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-57
0.344

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COC(=O)C(CBr)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-3
0.344

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CCC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-67
0.339

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COC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-23
0.339

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C=C(Cc1nc(O)oc1CCl)C(=O)OC

MAR-TRE-8a25d817-92
0.339

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CC(=O)OCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-68
0.339

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

MAR-TRE-8a25d817-84
0.333

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COC(=O)CCCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-45
0.328

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NC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-69
0.328

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O=C(O)C(Br)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-20
0.328

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

MAR-TRE-a78003aa-63
0.324

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COC(=O)CC(Cc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-7
0.323

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

MAR-TRE-8a25d817-79
0.322

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O=C(Cc1nc(O)oc1CCl)OCc1ccccc1

MAR-TRE-8a25d817-83
0.319

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CC(=O)OCCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-36
0.318

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CC1(C(=O)O)CC1(Cl)c1nc(O)oc1CCl

MAR-TRE-8a25d817-71
0.317

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O=C(CBr)C(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-60
0.317

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COC(=O)CCCCCCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-14
0.313

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COC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-47
0.312

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COC(CCc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-93
0.311

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O=C(O)C(CBr)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-10
0.311

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O=C(O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-46
0.310

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COCCOCc1nc(O)oc1CCl

MAR-TRE-8a25d817-85
0.306

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

MAR-TRE-87acfbcc-13
0.306

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O=C(OCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-75
0.304

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COC(C)(Cc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-63
0.300

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COc1cc(OC)cc(C(=O)c2nc(O)oc2CCl)c1

MAR-TRE-8a25d817-74
0.299

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

MAR-TRE-8a25d817-70
0.294

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O=C(O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-77
0.290

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N#CCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-78
0.290

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C=C(CO)c1nc(O)oc1CCl

MAR-TRE-8a25d817-95
0.286

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O=C(c1cccnc1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-48
0.284

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O=S(=O)(O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-49
0.283

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COc1ccc(C(=O)c2nc(O)oc2CCl)cc1OC

MAR-TRE-8a25d817-9
0.282

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O=C1OCC(c2nc(O)oc2CCl)O1

MAR-TRE-8a25d817-73
0.281

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O=S(=O)(O)CC(O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-22
0.281

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Cc1noc(C)c1Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-56
0.281

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NCC(Cl)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-66
0.281

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OCCOCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-99
0.279

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CCOC(=O)C(Br)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-13
0.278

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COc1cccc(C(=O)c2nc(O)oc2CCl)c1

MAR-TRE-8a25d817-18
0.278

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Oc1nc(CC(O)C(O)CBr)c(CCl)o1

MAR-TRE-8a25d817-82
0.274

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

MAR-TRE-a78003aa-96
0.271

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O=C(Cc1nc(O)oc1CCl)c1ccc(O)c(O)c1

MAR-TRE-8a25d817-98
0.271

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Oc1nc(CCC(O)CBr)c(CCl)o1

MAR-TRE-8a25d817-89
0.270

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

MAR-TRE-aca67d11-47
0.269

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C=C(CCO)c1nc(O)oc1CCl

MAR-TRE-8a25d817-21
0.267

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Oc1nc(CCOCCOCCCl)c(CCl)o1

MAR-TRE-8a25d817-29
0.266

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OCCOCCOCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-1
0.266

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O=C(O)CCc1ccc(-c2nc(O)oc2CCl)cc1

MAR-TRE-8a25d817-26
0.265

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Oc1nc(CCOCCOCCI)c(CCl)o1

MAR-TRE-8a25d817-40
0.258

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

MAR-TRE-aca67d11-16
0.258

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

MAR-TRE-a78003aa-89
0.254

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O=C(CCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-52
0.250

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Oc1nc(CCC2OCCO2)c(CCl)o1

MAR-TRE-8a25d817-80
0.250

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

MAR-TRE-423310b6-88
0.250

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

MAR-TRE-aca67d11-50
0.250

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O=C(CCCc1nc(O)oc1CCl)c1ccc(O)cc1

MAR-TRE-8a25d817-33
0.247

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CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O

GER-UNI-9e096ee1-1
0.246

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

MAR-TRE-423310b6-23
0.246

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 01 Aug 2020 15:28:04 +0000