Molecule Details

MAR-TRE-8a25d817-5 View Submission
COC(=O)CC(=O)c1nc(O)oc1CCl
Molecular Properties
SMILES:
COC(=O)CC(=O)c1nc(O)oc1CCl
MW: 233.01
Fraction sp3: 0.38
HBA: 6
HBD: 1
Rotatable Bonds: 4
TPSA: 89.63
cLogP: 0.86
Covalent Warhead: ✗
Covalent Fragment: ✗

beta-keto/anhydride

Filter6_benzyl_halide

Ketone

Ester

Alkyl Halide

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

MAR-TRE-8a25d817-6
0.729

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

MAR-TRE-8a25d817-57
0.653

View
COCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-94
0.638

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

MAR-TRE-8a25d817-45
0.615

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

MAR-TRE-8a25d817-14
0.582

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

MAR-TRE-8a25d817-44
0.569

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

MAR-TRE-8a25d817-39
0.545

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

MAR-TRE-8a25d817-70
0.475

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

MAR-TRE-8a25d817-88
0.463

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

MAR-TRE-8a25d817-74
0.458

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

MAR-TRE-8a25d817-27
0.455

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

MAR-TRE-8a25d817-95
0.449

View
COC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-51
0.434

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

MAR-TRE-8a25d817-97
0.429

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

MAR-TRE-8a25d817-9
0.429

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

MAR-TRE-8a25d817-64
0.426

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

MAR-TRE-8a25d817-18
0.422

View
COC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-23
0.418

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

MAR-TRE-8a25d817-21
0.415

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

MAR-TRE-8a25d817-7
0.393

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

MAR-TRE-8a25d817-48
0.393

View
COC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-47
0.383

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

MAR-TRE-8a25d817-96
0.379

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

MAR-TRE-8a25d817-19
0.377

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

MAR-TRE-8a25d817-3
0.371

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

MAR-TRE-8a25d817-8
0.367

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

MAR-TRE-8a25d817-92
0.367

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

MAR-TRE-8a25d817-30
0.367

View
CCC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-86
0.364

View
CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-32
0.362

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

MAR-TRE-8a25d817-37
0.362

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

MAR-TRE-8a25d817-81
0.352

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

MAR-TRE-8a25d817-42
0.351

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

MAR-TRE-8a25d817-4
0.348

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

MAR-TRE-8a25d817-17
0.348

View
CCC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-67
0.345

View
CCCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-11
0.344

View
CCOC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-15
0.344

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

MAR-TRE-8a25d817-71
0.344

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

MAR-TRE-8a25d817-65
0.339

View
CC(=O)OCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-91
0.339

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

MAR-TRE-8a25d817-13
0.338

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

MAR-TRE-8a25d817-72
0.333

View
COCCOCc1nc(O)oc1CCl

MAR-TRE-8a25d817-85
0.333

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

MAR-TRE-8a25d817-54
0.328

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

MAR-TRE-8a25d817-63
0.328

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

MAR-TRE-8a25d817-76
0.328

View
NC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-59
0.327

View
CCOC(=O)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-90
0.323

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

MAR-TRE-8a25d817-16
0.323

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

MAR-TRE-8a25d817-34
0.323

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

MAR-TRE-8a25d817-58
0.323

View
CC(=O)OCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-68
0.323

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

MAR-TRE-8a25d817-60
0.322

View
CCOC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-35
0.318

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

MAR-TRE-8a25d817-62
0.317

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

MAR-TRE-8a25d817-2
0.317

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

MAR-TRE-8a25d817-10
0.317

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

MAR-TRE-8a25d817-77
0.317

View
COC(CCc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-93
0.317

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

MAR-TRE-8a25d817-46
0.316

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

MAR-TRE-8a25d817-53
0.316

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

MAR-TRE-8a25d817-84
0.316

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

MAR-TRE-8a25d817-98
0.313

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

MAR-TRE-8a25d817-87
0.311

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

MAR-TRE-8a25d817-20
0.310

View
NC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-69
0.310

View
COC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-64
0.306

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

MAR-TRE-8a25d817-41
0.305

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

MAR-TRE-8a25d817-79
0.305

View
CC(=O)OCCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-36
0.303

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

MAR-TRE-aca67d11-16
0.302

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

MAR-TRE-8a25d817-38
0.300

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

MAR-TRE-8a25d817-75
0.290

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

MAR-TRE-8a25d817-49
0.288

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

MAR-TRE-8a25d817-26
0.288

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

MAR-TRE-8a25d817-61
0.288

View
COC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-44
0.288

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

MAR-TRE-8a25d817-83
0.286

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

MAR-TRE-a78003aa-49
0.286

View
CCOC(CCc1nc(O)oc1CCl)OCC

MAR-TRE-8a25d817-43
0.286

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

MAR-TRE-8a25d817-73
0.286

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

MAR-TRE-a78003aa-64
0.284

View
OCCOCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-99
0.283

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

MAR-TRE-8a25d817-82
0.279

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

MAR-TRE-8a25d817-89
0.274

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

MAR-TRE-aca67d11-50
0.274

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

MAR-TRE-8a25d817-52
0.271

View
OCCOCCOCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-1
0.270

View
Oc1nc(CCOCCOCCCl)c(CCl)o1

MAR-TRE-8a25d817-29
0.270

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

MAR-TRE-8a25d817-33
0.268

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

MAR-TRE-8a25d817-22
0.266

View
Cc1noc(C)c1Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-56
0.266

View
COC(=O)CC(CNC(=O)c1conc1CCl)OC

MAR-TRE-a78003aa-22
0.264

View
Oc1nc(CCOCCOCCI)c(CCl)o1

MAR-TRE-8a25d817-40
0.262

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

MAR-TRE-8a25d817-24
0.260

View
COC(=O)C(NC(=O)c1conc1CCl)C(=O)OC

MAR-TRE-a78003aa-33
0.258

View
O=C(CCCc1nc(O)oc1CCl)c1cccs1

MAR-TRE-8a25d817-55
0.257

View
O=C(O)CC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-46
0.254

View
COCCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-90
0.254

View

Discussion:

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