Molecule Details

MAR-TRE-8a25d817-71 View Submission
CC1(C(=O)O)CC1(Cl)c1nc(O)oc1CCl
Molecular Properties
SMILES:
CC1(C(=O)O)CC1(Cl)c1nc(O)oc1CCl
MW: 264.99
Fraction sp3: 0.56
HBA: 4
HBD: 2
Rotatable Bonds: 3
TPSA: 83.56
cLogP: 2.05
Covalent Warhead: ✗
Covalent Fragment: ✗

tertiary_halide_sulfate

Filter6_benzyl_halide

Beta halo carbonyl

Alkyl Halide

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

MAR-TRE-8a25d817-30
0.387

View
CCC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-86
0.362

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

MAR-TRE-8a25d817-62
0.359

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

MAR-TRE-8a25d817-72
0.357

View
COC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-51
0.356

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

MAR-TRE-8a25d817-27
0.355

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

MAR-TRE-8a25d817-81
0.351

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

MAR-TRE-8a25d817-5
0.344

View
CCCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-11
0.344

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

MAR-TRE-8a25d817-8
0.344

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

MAR-TRE-8a25d817-84
0.339

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

MAR-TRE-8a25d817-65
0.339

View
CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-32
0.339

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

MAR-TRE-8a25d817-20
0.333

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

MAR-TRE-8a25d817-19
0.333

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

MAR-TRE-8a25d817-3
0.328

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

MAR-TRE-8a25d817-7
0.328

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

MAR-TRE-8a25d817-64
0.328

View
COCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-94
0.328

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

MAR-TRE-8a25d817-76
0.328

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

MAR-TRE-8a25d817-42
0.328

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

MAR-TRE-8a25d817-79
0.328

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

MAR-TRE-8a25d817-41
0.328

View
NC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-59
0.328

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

MAR-TRE-8a25d817-92
0.323

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

MAR-TRE-8a25d817-34
0.323

View
COC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-23
0.323

View
CCC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-67
0.323

View
COC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-47
0.318

View
CC(=O)OCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-91
0.317

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

MAR-TRE-8a25d817-88
0.317

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

MAR-TRE-8a25d817-10
0.317

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

MAR-TRE-8a25d817-37
0.317

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

MAR-TRE-8a25d817-77
0.317

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

MAR-TRE-8a25d817-46
0.317

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

MAR-TRE-8a25d817-53
0.317

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

MAR-TRE-8a25d817-44
0.312

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

MAR-TRE-8a25d817-87
0.312

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

MAR-TRE-8a25d817-96
0.312

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

MAR-TRE-8a25d817-25
0.309

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

MAR-TRE-8a25d817-57
0.308

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

MAR-TRE-8a25d817-63
0.306

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

MAR-TRE-8a25d817-58
0.303

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

MAR-TRE-8a25d817-16
0.303

View
CCOC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-15
0.303

View
CC(=O)OCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-68
0.303

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

MAR-TRE-8a25d817-82
0.302

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

MAR-TRE-8a25d817-38
0.302

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

MAR-TRE-8a25d817-60
0.302

View
CCOC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-35
0.300

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

MAR-TRE-8a25d817-70
0.300

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

MAR-TRE-8a25d817-6
0.299

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

MAR-TRE-8a25d817-2
0.297

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

MAR-TRE-8a25d817-45
0.294

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

MAR-TRE-8a25d817-95
0.293

View
COCCOCc1nc(O)oc1CCl

MAR-TRE-8a25d817-85
0.292

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

MAR-TRE-8a25d817-97
0.292

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

MAR-TRE-8a25d817-4
0.292

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

MAR-TRE-8a25d817-75
0.292

View
NC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-69
0.290

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

MAR-TRE-8a25d817-39
0.290

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

MAR-TRE-8a25d817-61
0.290

View
Cc1noc(C)c1Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-56
0.288

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

MAR-TRE-8a25d817-22
0.288

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

MAR-TRE-8a25d817-54
0.288

View
CCOC(CCc1nc(O)oc1CCl)OCC

MAR-TRE-8a25d817-43
0.288

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

MAR-TRE-8a25d817-83
0.288

View
CCOC(=O)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-90
0.286

View
CC(=O)OCCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-36
0.286

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

MAR-TRE-8a25d817-74
0.286

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

MAR-TRE-8a25d817-14
0.282

View
Oc1nc(CCC2OCCO2)c(CCl)o1

MAR-TRE-8a25d817-80
0.277

View
COC(CCc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-93
0.277

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

MAR-TRE-8a25d817-26
0.271

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

MAR-TRE-8a25d817-9
0.270

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

MAR-TRE-8a25d817-49
0.270

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

MAR-TRE-8a25d817-73
0.269

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

MAR-TRE-8a25d817-13
0.267

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

MAR-TRE-8a25d817-18
0.267

View
OCCOCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-99
0.266

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

MAR-TRE-8a25d817-98
0.260

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

MAR-TRE-8a25d817-55
0.260

View
N#CCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-78
0.258

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

MAR-TRE-8a25d817-52
0.257

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

MAR-TRE-8a25d817-21
0.254

View
OCCOCCOCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-1
0.254

View
Oc1nc(CCOCCOCCCl)c(CCl)o1

MAR-TRE-8a25d817-29
0.254

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

MAR-TRE-8a25d817-48
0.254

View
Oc1nc(CCC2OCCCO2)c(CCl)o1

MAR-TRE-8a25d817-50
0.250

View
Oc1nc(CCOCCOCCI)c(CCl)o1

MAR-TRE-8a25d817-40
0.246

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

MAR-TRE-8a25d817-17
0.244

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

MAR-TRE-8a25d817-89
0.239

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

MAR-TRE-8a25d817-33
0.237

View
Oc1nc(CCCOCc2ccccc2)c(CCl)o1

MAR-TRE-8a25d817-31
0.234

View
CC1(c2nc(O)sc2CCl)CCOC(=O)C1

MAR-TRE-aca67d11-88
0.233

View
NCC(Cl)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-66
0.232

View
Oc1nc(CCCOC2CCCCO2)c(CCl)o1

MAR-TRE-8a25d817-12
0.231

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

MAR-TRE-8a25d817-24
0.231

View
CC1(C)OCC(C(Oc2csc(CCl)n2)C(=O)O)O1

MAR-TRE-36bf7dba-71
0.222

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

MAR-TRE-a78003aa-59
0.214

View

Discussion:

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