Molecule Details

MAR-TRE-8a25d817-74 View Submission
COc1cc(OC)cc(C(=O)c2nc(O)oc2CCl)c1
Molecular Properties
SMILES:
COc1cc(OC)cc(C(=O)c2nc(O)oc2CCl)c1
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
0.650

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

MAR-TRE-8a25d817-9
0.581

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

MAR-TRE-aca67d11-69
0.508

View
O=C(c1cccnc1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-48
0.500

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

MAR-TRE-8a25d817-17
0.464

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

MAR-TRE-8a25d817-5
0.458

View
COCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-94
0.441

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

MAR-TRE-8a25d817-45
0.438

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

MAR-TRE-8a25d817-57
0.435

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

MAR-TRE-8a25d817-88
0.403

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

MAR-TRE-8a25d817-6
0.400

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

MAR-TRE-8a25d817-14
0.397

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

MAR-TRE-8a25d817-97
0.397

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

MAR-TRE-8a25d817-44
0.397

View
O=C(c1cnc2ccccc2n1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-13
0.394

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

MAR-TRE-8a25d817-39
0.388

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

MAR-TRE-8a25d817-70
0.377

View
C=C(CO)c1nc(O)oc1CCl

MAR-TRE-8a25d817-95
0.362

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

MAR-TRE-aca67d11-8
0.356

View
COC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-51
0.355

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

MAR-TRE-8a25d817-98
0.352

View
COC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-23
0.344

View
C=C(CCO)c1nc(O)oc1CCl

MAR-TRE-8a25d817-21
0.339

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

MAR-TRE-8a25d817-27
0.333

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

MAR-TRE-8a25d817-7
0.329

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

MAR-TRE-8a25d817-64
0.328

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

MAR-TRE-8a25d817-92
0.324

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

MAR-TRE-8a25d817-34
0.324

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

MAR-TRE-aca67d11-39
0.319

View
COC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-47
0.319

View
CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-32
0.318

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

MAR-TRE-8a25d817-96
0.313

View
COCCOCc1nc(O)oc1CCl

MAR-TRE-8a25d817-85
0.313

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

MAR-TRE-8a25d817-42
0.308

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

MAR-TRE-8a25d817-63
0.308

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

MAR-TRE-aca67d11-4
0.307

View
CCCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-11
0.304

View
CCOC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-15
0.304

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

MAR-TRE-8a25d817-30
0.304

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

MAR-TRE-8a25d817-8
0.304

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

MAR-TRE-8a25d817-16
0.304

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

MAR-TRE-8a25d817-60
0.303

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

MAR-TRE-aca67d11-5
0.299

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

MAR-TRE-8a25d817-37
0.299

View
CC(=O)OCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-91
0.299

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

MAR-TRE-8a25d817-2
0.299

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

MAR-TRE-8a25d817-84
0.297

View
CCC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-86
0.297

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

MAR-TRE-8a25d817-65
0.297

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

MAR-TRE-8a25d817-19
0.296

View
O=C(OCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-75
0.293

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

MAR-TRE-8a25d817-26
0.292

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

MAR-TRE-8a25d817-3
0.292

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

MAR-TRE-8a25d817-72
0.290

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

MAR-TRE-8a25d817-33
0.289

View
O=C(Cc1nc(O)oc1CCl)OCc1ccccc1

MAR-TRE-8a25d817-83
0.289

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

MAR-TRE-8a25d817-76
0.288

View
CCOC(=O)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-90
0.288

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

MAR-TRE-8a25d817-71
0.286

View
O=C(CCl)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-81
0.286

View
CC(=O)OCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-68
0.286

View
NC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-59
0.286

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

MAR-TRE-8a25d817-58
0.286

View
CCOC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-35
0.284

View
CCC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-67
0.284

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

MAR-TRE-8a25d817-62
0.282

View
COC(CCc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-93
0.279

View
O=C(O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-46
0.277

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

MAR-TRE-8a25d817-53
0.277

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

MAR-TRE-8a25d817-4
0.276

View
O=C(CCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-52
0.276

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

MAR-TRE-8a25d817-87
0.275

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

MAR-TRE-aca67d11-81
0.274

View
NC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-69
0.273

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

MAR-TRE-8a25d817-20
0.273

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

MAR-TRE-8a25d817-54
0.271

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

MAR-TRE-aca67d11-85
0.270

View
CC(=O)OCCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-36
0.270

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

MAR-TRE-8a25d817-41
0.269

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

MAR-TRE-8a25d817-79
0.269

View
O=C(O)c1cncc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-56
0.267

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

MAR-TRE-8a25d817-24
0.266

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

MAR-TRE-8a25d817-38
0.265

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

MAR-TRE-aca67d11-1
0.263

View
O=C(O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-77
0.261

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

MAR-TRE-8a25d817-10
0.261

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

MAR-TRE-aca67d11-12
0.260

View
CC(C)(C)c1cc(C(=O)O)cc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-22
0.260

View
O=C(O)c1cc(=O)cc(C(=O)c2nc(O)sc2CCl)o1

MAR-TRE-aca67d11-73
0.260

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

MAR-TRE-aca67d11-29
0.260

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

MAR-TRE-a78003aa-5
0.259

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

MAR-TRE-8a25d817-61
0.257

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

MAR-TRE-aca67d11-3
0.256

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

MAR-TRE-8a25d817-49
0.254

View
O=C1OCC(c2nc(O)oc2CCl)O1

MAR-TRE-8a25d817-73
0.254

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

MAR-TRE-a78003aa-49
0.254

View
CCOC(CCc1nc(O)oc1CCl)OCC

MAR-TRE-8a25d817-43
0.254

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

MAR-TRE-aca67d11-34
0.253

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

MAR-TRE-aca67d11-89
0.253

View
Oc1nc(CCCOCc2ccccc2)c(CCl)o1

MAR-TRE-8a25d817-31
0.253

View

Discussion:

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