Molecule Details

MAR-TRE-8a25d817-18 View Submission
COc1cccc(C(=O)c2nc(O)oc2CCl)c1
Molecular Properties
SMILES:
COc1cccc(C(=O)c2nc(O)oc2CCl)c1
MW: 267.03
Fraction sp3: 0.17
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 72.56
cLogP: 2.36
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter6_benzyl_halide

Ketone

Alkyl Halide

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

MAR-TRE-8a25d817-74
0.650

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

MAR-TRE-8a25d817-9
0.585

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

MAR-TRE-aca67d11-8
0.552

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O=C(c1cccnc1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-48
0.531

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

MAR-TRE-8a25d817-17
0.493

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COCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-94
0.429

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

MAR-TRE-8a25d817-5
0.422

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

MAR-TRE-8a25d817-57
0.403

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O=C(c1cnc2ccccc2n1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-13
0.387

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

MAR-TRE-8a25d817-45
0.386

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

MAR-TRE-8a25d817-88
0.373

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

MAR-TRE-8a25d817-6
0.371

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

MAR-TRE-8a25d817-14
0.370

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

MAR-TRE-8a25d817-97
0.368

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

MAR-TRE-8a25d817-44
0.368

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

MAR-TRE-8a25d817-98
0.365

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

MAR-TRE-8a25d817-39
0.361

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

MAR-TRE-8a25d817-70
0.351

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COC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-51
0.348

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COC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-23
0.338

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C=C(CO)c1nc(O)oc1CCl

MAR-TRE-8a25d817-95
0.333

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

MAR-TRE-aca67d11-69
0.329

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

MAR-TRE-8a25d817-27
0.329

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

MAR-TRE-8a25d817-7
0.324

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

MAR-TRE-8a25d817-8
0.319

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

MAR-TRE-8a25d817-92
0.319

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COC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-47
0.315

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CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-32
0.314

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C=C(CCO)c1nc(O)oc1CCl

MAR-TRE-8a25d817-21
0.313

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

MAR-TRE-aca67d11-12
0.311

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O=C(CCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-52
0.308

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O=C(OCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-75
0.308

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

MAR-TRE-8a25d817-42
0.304

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

MAR-TRE-8a25d817-64
0.304

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

MAR-TRE-8a25d817-63
0.304

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O=C(Cc1nc(O)oc1CCl)OCc1ccccc1

MAR-TRE-8a25d817-83
0.304

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O=C(O)c1cccc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-34
0.303

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CCCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-11
0.301

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CCOC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-15
0.301

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

MAR-TRE-8a25d817-16
0.301

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

MAR-TRE-8a25d817-30
0.301

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CC(=O)OCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-68
0.301

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COc1cccc(CC(=O)Oc2csc(CCl)n2)c1

MAR-TRE-36bf7dba-54
0.301

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COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1

MAT-POS-ea426761-10
0.301

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COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1

LON-WEI-5e7d1b3e-68
0.301

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COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1

LON-WEI-4d77710c-68
0.301

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

MAR-TRE-8a25d817-60
0.300

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CCOC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-35
0.299

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CC(=O)OCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-91
0.296

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

MAR-TRE-8a25d817-65
0.294

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CCC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-86
0.294

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

MAR-TRE-8a25d817-84
0.294

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

MAR-TRE-8a25d817-19
0.293

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

MAR-TRE-8a25d817-96
0.292

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COCCOCc1nc(O)oc1CCl

MAR-TRE-8a25d817-85
0.292

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

MAR-TRE-8a25d817-3
0.289

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O=C(O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-72
0.288

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

MAR-TRE-8a25d817-33
0.287

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

MAR-TRE-aca67d11-4
0.287

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1

MAR-TRE-1c920f6f-90
0.287

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CC(=O)OCCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-36
0.286

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CCOC(=O)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-90
0.286

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

MAR-TRE-8a25d817-76
0.286

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COc1cccc(/C(F)=C/C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-20
0.284

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

MAR-TRE-8a25d817-34
0.284

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O=C(CCl)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-81
0.284

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NC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-59
0.284

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CCC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-67
0.282

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

MAR-TRE-aca67d11-5
0.280

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

MAR-TRE-8a25d817-24
0.280

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

MAR-TRE-8a25d817-62
0.280

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

MAR-TRE-8a25d817-2
0.278

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

MAR-TRE-8a25d817-37
0.278

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COC(CCc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-93
0.278

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O=C(O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-46
0.275

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COc1cccc(NC(=O)CN(C)C(=O)CCl)c1

MAR-TRE-6a44bbf2-76
0.275

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

MAR-TRE-8a25d817-4
0.275

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CCOC(=O)/C(=C/c1cccc(OC)c1)C(=O)c1ccccc1

DAV-IMP-59dd6621-3
0.274

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COc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1

MAR-TRE-f5c2d31c-97
0.274

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COc1ccc(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-5
0.274

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NC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-69
0.271

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

MAR-TRE-8a25d817-20
0.271

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

MAR-TRE-8a25d817-54
0.270

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Oc1nc(CCCOCc2ccccc2)c(CCl)o1

MAR-TRE-8a25d817-31
0.268

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

MAR-TRE-8a25d817-79
0.268

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

MAR-TRE-8a25d817-41
0.268

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COc1cccc(NC(=O)c2cccc(NC(=O)CCC(=O)O)c2)c1

MAR-TRE-fd17a9b8-63
0.267

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

MAR-TRE-8a25d817-71
0.267

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

MAR-TRE-8a25d817-58
0.267

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

MAR-TRE-aca67d11-39
0.266

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COc1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

PEI-IMP-ca0b2813-3
0.265

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O=C(CCCc1nc(O)oc1CCl)c1cccs1

MAR-TRE-8a25d817-55
0.262

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

MAR-TRE-8a25d817-10
0.260

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O=C(O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-77
0.260

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COc1cccc(C(c2cc(Cl)cc(Cl)c2)N2CCN(C(=O)CCl)CC2)c1

GIA-UNK-4de5abb1-2
0.258

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1cccc(OC)c1

MAR-TRE-799db12b-90
0.258

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

MAR-TRE-8a25d817-53
0.257

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

MAR-TRE-8a25d817-87
0.257

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

MAR-TRE-8a25d817-26
0.256

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COc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-7
0.256

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Discussion:

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