Molecule Details

MAR-TRE-8a25d817-83 View Submission
O=C(Cc1nc(O)oc1CCl)OCc1ccccc1
Molecular Properties
SMILES:
O=C(Cc1nc(O)oc1CCl)OCc1ccccc1
MW: 281.05
Fraction sp3: 0.23
HBA: 5
HBD: 1
Rotatable Bonds: 5
TPSA: 72.56
cLogP: 2.4
Covalent Warhead: ✗
Covalent Fragment: ✗

Carboxylic acid esters

Filter6_benzyl_halide

aliphatic ester, not lactones

Ester

Alkyl Halide

CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-32
0.596

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CCCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-11
0.567

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

MAR-TRE-8a25d817-16
0.567

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COC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-51
0.544

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O=C(O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-72
0.500

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Oc1nc(CCCOCc2ccccc2)c(CCl)o1

MAR-TRE-8a25d817-31
0.493

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NC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-59
0.491

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

MAR-TRE-8a25d817-84
0.475

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O=C(CCl)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-81
0.466

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

MAR-TRE-8a25d817-27
0.460

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

MAR-TRE-8a25d817-42
0.459

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

MAR-TRE-8a25d817-79
0.459

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

MAR-TRE-8a25d817-19
0.455

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

MAR-TRE-8a25d817-60
0.452

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CCC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-86
0.450

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O=C(OCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-75
0.443

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

MAR-TRE-8a25d817-98
0.429

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CCOC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-15
0.424

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

MAR-TRE-8a25d817-92
0.424

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

MAR-TRE-8a25d817-4
0.423

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

MAR-TRE-8a25d817-62
0.418

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O=C(CCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-52
0.403

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

MAR-TRE-8a25d817-41
0.391

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COC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-23
0.385

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

MAR-TRE-8a25d817-8
0.382

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

MAR-TRE-8a25d817-30
0.382

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O=C(O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-46
0.381

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CCOC(=O)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-90
0.380

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CC(=O)OCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-91
0.379

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

MAR-TRE-8a25d817-20
0.375

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NC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-69
0.375

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CCOC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-35
0.375

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O=C(CCl)NC(=O)OCc1ccccc1

MAK-UNK-f983951f-5
0.369

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

MAR-TRE-8a25d817-7
0.366

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

MAR-TRE-8a25d817-3
0.366

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.365

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CC(=O)OCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-68
0.362

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

MAR-TRE-8a25d817-10
0.358

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O=C(O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-77
0.358

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COC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-47
0.357

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

MAR-TRE-8a25d817-49
0.354

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COCCOCc1nc(O)oc1CCl

MAR-TRE-8a25d817-85
0.353

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CCC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-67
0.343

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CC(=O)OCCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-36
0.342

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

MAR-TRE-8a25d817-33
0.342

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CCc1nc(SCC(=O)OCc2ccccc2)c(C#N)cc1C

MAR-TRE-1c920f6f-96
0.329

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O=C(CCCc1nc(O)oc1CCl)c1cccs1

MAR-TRE-8a25d817-55
0.329

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

MAR-TRE-8a25d817-22
0.329

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CCOC(CCc1nc(O)oc1CCl)OCC

MAR-TRE-8a25d817-43
0.329

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

MAR-TRE-8a25d817-63
0.328

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OCCOCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-99
0.328

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Oc1nc(Cc2nc3ccccc3[nH]2)c(CCl)o1

MAR-TRE-8a25d817-28
0.325

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

MAR-TRE-8a25d817-82
0.324

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O=C(Cc1nc(O)oc1CCl)NCCNc1cccc2c(S(=O)(=O)O)cccc12

MAR-TRE-8a25d817-100
0.323

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Oc1nc(CCC2OCCO2)c(CCl)o1

MAR-TRE-8a25d817-80
0.319

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

MAR-TRE-8a25d817-37
0.319

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COC(CCc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-93
0.319

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

MAR-TRE-8a25d817-24
0.316

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OCCOCCOCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-1
0.314

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Oc1nc(CCOCCOCCCl)c(CCl)o1

MAR-TRE-8a25d817-29
0.314

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Cc1cc(C)c(C#N)c(SCC(=O)OCc2ccccc2)n1

MAR-TRE-1c920f6f-81
0.313

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O=C(c1cccnc1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-48
0.311

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CCc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-76
0.310

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NCC(Cl)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-66
0.310

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

MAR-TRE-8a25d817-64
0.309

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Oc1nc(CCOCCOCCI)c(CCl)o1

MAR-TRE-8a25d817-40
0.306

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O=C(c1cnc2ccccc2n1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-13
0.304

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

MAR-TRE-8a25d817-18
0.304

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

MAR-TRE-8a25d817-6
0.301

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

MAR-TRE-8a25d817-2
0.300

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N#CCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-78
0.300

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

MAR-TRE-8a25d817-88
0.300

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

MAR-TRE-8a25d817-89
0.300

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

MAR-TRE-8a25d817-53
0.299

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

MAR-TRE-8a25d817-96
0.296

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

MAR-TRE-8a25d817-26
0.293

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

MAR-TRE-8a25d817-39
0.293

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Cc1noc(C)c1Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-56
0.292

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Oc1nc(CCC2OCCCO2)c(CCl)o1

MAR-TRE-8a25d817-50
0.292

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

MAR-TRE-8a25d817-76
0.290

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

MAR-TRE-8a25d817-74
0.289

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

MAR-TRE-8a25d817-34
0.288

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

MAR-TRE-8a25d817-71
0.288

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

MAR-TRE-8a25d817-38
0.286

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

MAR-TRE-423310b6-70
0.286

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

MAR-TRE-8a25d817-5
0.286

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

MAR-TRE-423310b6-10
0.286

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Oc1nc(CCCOC2CCCCO2)c(CCl)o1

MAR-TRE-8a25d817-12
0.284

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CC(CC(=O)OCc1ccccc1)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-6
0.280

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CC(C)c1nc(C#N)c(NNC(=O)CN(C)C(=O)OCc2ccccc2)o1

UNK-CYC-68f84b31-36
0.280

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

MAR-TRE-8a25d817-65
0.279

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

MAR-TRE-8a25d817-97
0.278

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

MAR-TRE-8a25d817-44
0.278

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O=C(OCc1ccccc1)C1CCCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-18
0.278

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

MAR-TRE-8a25d817-87
0.278

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CC1(C)COC(C)(CCc2nc(O)oc2CCl)OC1

MAR-TRE-8a25d817-25
0.276

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

MAR-TRE-8a25d817-61
0.276

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O=C(NC(Cc1ccccc1)C(=O)NCc1ccno1)OCc1ccccc1

BAR-COM-4e090d3a-19
0.276

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

MAR-TRE-8a25d817-9
0.275

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

MAR-TRE-8a25d817-57
0.274

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Discussion:

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