Molecule Details

MAR-TRE-8a25d817-9 View Submission
COc1ccc(C(=O)c2nc(O)oc2CCl)cc1OC
Molecular Properties
SMILES:
COc1ccc(C(=O)c2nc(O)oc2CCl)cc1OC
MW: 297.04
Fraction sp3: 0.23
HBA: 6
HBD: 1
Rotatable Bonds: 5
TPSA: 81.79
cLogP: 2.37
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter6_benzyl_halide

Ketone

Alkyl Halide

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

MAR-TRE-8a25d817-18
0.585

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

MAR-TRE-8a25d817-74
0.581

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COc1ccc(C(=O)c2nc(O)sc2CCl)cc1OC

MAR-TRE-aca67d11-4
0.545

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O=C(c1ccc2c(c1)OCO2)c1nc(O)oc1CCl

MAR-TRE-8a25d817-17
0.500

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O=C(c1cccnc1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-48
0.470

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

MAR-TRE-8a25d817-5
0.429

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COCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-94
0.413

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

MAR-TRE-8a25d817-45
0.412

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O=C(c1cnc2ccccc2n1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-13
0.411

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

MAR-TRE-8a25d817-57
0.409

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

MAR-TRE-8a25d817-14
0.394

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

MAR-TRE-8a25d817-97
0.394

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

MAR-TRE-8a25d817-88
0.379

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

MAR-TRE-8a25d817-6
0.377

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

MAR-TRE-8a25d817-44
0.373

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

MAR-TRE-8a25d817-39
0.366

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

MAR-TRE-8a25d817-70
0.356

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

MAR-TRE-8a25d817-98
0.351

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C=C(CO)c1nc(O)oc1CCl

MAR-TRE-8a25d817-95
0.339

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COC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-51
0.333

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COC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-23
0.324

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COc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1OC

MAR-TRE-f5c2d31c-91
0.322

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COc1cc(C(=O)c2nc(O)sc2CCl)cc(OC)c1OC

MAR-TRE-aca67d11-39
0.320

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C=C(CCO)c1nc(O)oc1CCl

MAR-TRE-8a25d817-21
0.318

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

MAR-TRE-8a25d817-27
0.314

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

MAR-TRE-8a25d817-7
0.311

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

MAR-TRE-8a25d817-64
0.309

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COc1ccc(C(=O)CSc2nc(C)ccc2C#N)cc1OC

MAR-TRE-0fda4e82-82
0.309

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

MAR-TRE-8a25d817-92
0.306

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COC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-47
0.301

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CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-32
0.300

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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(CCCc1nc(O)oc1CCl)c1ccc(O)cc1

MAR-TRE-8a25d817-33
0.291

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

MAR-TRE-8a25d817-42
0.290

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

MAR-TRE-8a25d817-63
0.290

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COc1ccc(CC(=O)Oc2csc(CCl)n2)cc1OC

MAR-TRE-36bf7dba-44
0.289

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NC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-59
0.288

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

MAR-TRE-8a25d817-30
0.288

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

MAR-TRE-8a25d817-16
0.288

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CCCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-11
0.288

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

MAR-TRE-8a25d817-34
0.288

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

MAR-TRE-8a25d817-8
0.288

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CCOC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-15
0.288

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CC(=O)OCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-68
0.288

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COc1cccc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-8
0.287

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CCOC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-35
0.286

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

MAR-TRE-8a25d817-24
0.284

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COc1ccc(OC)c(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-5
0.284

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COc1cc(OC)c(C(=O)c2nc(O)sc2CCl)cc1OC

MAR-TRE-aca67d11-1
0.282

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

MAR-TRE-8a25d817-2
0.282

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

MAR-TRE-8a25d817-37
0.282

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CC(=O)OCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-91
0.282

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

MAR-TRE-8a25d817-19
0.280

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COc1cc(OC)cc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-69
0.280

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

MAR-TRE-8a25d817-65
0.279

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CCC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-86
0.279

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

MAR-TRE-8a25d817-84
0.279

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O=C(OCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-75
0.278

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O=C(CCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-52
0.278

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COCCOCc1nc(O)oc1CCl

MAR-TRE-8a25d817-85
0.278

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

MAR-TRE-8a25d817-3
0.276

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NC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-69
0.275

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O=C(Cc1nc(O)oc1CCl)OCc1ccccc1

MAR-TRE-8a25d817-83
0.275

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COc1cc(N)c(C(=O)c2nc(O)sc2CCl)cc1OC

MAR-TRE-aca67d11-3
0.275

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Cc1ccc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-85
0.273

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O=C(O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-72
0.273

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CCOC(=O)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-90
0.273

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CC(=O)OCCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-36
0.273

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

MAR-TRE-8a25d817-76
0.271

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

MAR-TRE-8a25d817-71
0.270

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

MAR-TRE-8a25d817-58
0.270

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O=C(CCl)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-81
0.269

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

MAR-TRE-8a25d817-60
0.268

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CCC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-67
0.268

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COc1ccc(Cl)cc1OCCNC(=O)c1cc[nH]c(=O)c1

BEN-DND-b89db3f2-4
0.267

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

MAR-TRE-8a25d817-62
0.267

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COC(CCc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-93
0.264

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

MAR-TRE-8a25d817-4
0.263

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O=C(O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-46
0.261

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

MAR-TRE-8a25d817-53
0.261

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COc1ccc(Cl)cc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-54c4bf04-2
0.260

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

MAR-TRE-8a25d817-87
0.260

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O=C(c1ccc(Cl)nc1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-81
0.260

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

MAR-TRE-8a25d817-26
0.260

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

MAR-TRE-8a25d817-20
0.257

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COC(=O)CC(=O)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-49
0.257

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

MAR-TRE-8a25d817-54
0.257

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Nc1ccc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-89
0.256

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

MAR-TRE-8a25d817-79
0.254

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

MAR-TRE-8a25d817-41
0.254

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O=C(O)c1ccc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-83
0.253

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COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O

MAR-TRE-fffca54f-31
0.253

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COc1cc(CC2C(=O)OCC2Cc2ccc(OC)c(OC)c2)ccc1O

MAR-TRE-ebcc4ad6-9
0.253

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COc1ccc(CC(=S)NC(=O)c2cncnc2)cc1OC

MAR-TRE-8190bb11-49
0.250

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

MAR-TRE-8a25d817-38
0.250

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COc1ccc(C2CC(c3ccco3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-9
0.247

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COc1cc(C2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)CCl)ccc1O

MAR-LAB-efb042c5-3
0.247

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O=C(c1ccc2c(c1)OCO2)c1nc(O)sc1CCl

MAR-TRE-aca67d11-9
0.247

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O=C(O)c1cc(C(=O)c2nc(O)sc2CCl)ccn1

MAR-TRE-aca67d11-29
0.247

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O=C(c1cccc(O)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-12
0.247

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Discussion:

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