Molecule Details

MAR-TRE-aca67d11-87 View Submission
CC(CC(=O)O)(CC(=O)O)c1nc(O)sc1CCl
Molecular Properties
SMILES:
CC(CC(=O)O)(CC(=O)O)c1nc(O)sc1CCl
MW: 293.01
Fraction sp3: 0.5
HBA: 5
HBD: 3
Rotatable Bonds: 6
TPSA: 107.72
cLogP: 1.79
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter6_benzyl_halide

too many COOH groups (>1)

Long aliphatic chain

Alkyl Halide

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

MAR-TRE-aca67d11-40
0.426

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

MAR-TRE-aca67d11-46
0.392

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

MAR-TRE-aca67d11-72
0.377

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

MAR-TRE-aca67d11-27
0.370

View
COCCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-90
0.357

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

MAR-TRE-aca67d11-20
0.351

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

MAR-TRE-aca67d11-100
0.351

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

MAR-TRE-aca67d11-59
0.351

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

MAR-TRE-aca67d11-75
0.345

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

MAR-TRE-aca67d11-37
0.339

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

MAR-TRE-aca67d11-78
0.339

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

MAR-TRE-aca67d11-53
0.339

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

MAR-TRE-aca67d11-21
0.339

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

MAR-TRE-aca67d11-96
0.339

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

MAR-TRE-aca67d11-63
0.339

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

MAR-TRE-aca67d11-65
0.333

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

MAR-TRE-aca67d11-38
0.333

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

MAR-TRE-aca67d11-95
0.333

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

MAR-TRE-aca67d11-54
0.328

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

MAR-TRE-aca67d11-60
0.327

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

MAR-TRE-aca67d11-22
0.323

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

MAR-TRE-aca67d11-64
0.322

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

MAR-TRE-aca67d11-77
0.321

View
O=C(Cc1c[nH]cn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-14
0.317

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

MAR-TRE-aca67d11-97
0.317

View
O=C(O)CSC(=S)SCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-11
0.317

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

MAR-TRE-aca67d11-16
0.317

View
Cc1[nH]cnc1Cc1nc(O)sc1CCl

MAR-TRE-aca67d11-92
0.317

View
COCCOCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-94
0.311

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

MAR-TRE-aca67d11-55
0.311

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

MAR-TRE-aca67d11-71
0.310

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

MAR-TRE-aca67d11-50
0.310

View
O=C(NCCO)C(=O)NCCc1nc(O)sc1CCl

MAR-TRE-aca67d11-17
0.306

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

MAR-TRE-aca67d11-47
0.306

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

MAR-TRE-aca67d11-69
0.306

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

MAR-TRE-aca67d11-79
0.306

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

MAR-TRE-aca67d11-68
0.305

View
Cc1cnc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-70
0.302

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

MAR-TRE-aca67d11-34
0.297

View
NC(CSCC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-26
0.297

View
O=C(O)C1CC(C(=O)O)CC(C(=O)c2nc(O)sc2CCl)C1

MAR-TRE-aca67d11-13
0.295

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

MAR-TRE-aca67d11-74
0.295

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

MAR-TRE-aca67d11-25
0.292

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

MAR-TRE-aca67d11-56
0.292

View
Cc1nc(C)c(C(=O)c2nc(O)sc2CCl)cc1C(=O)O

MAR-TRE-aca67d11-67
0.292

View
O=C(O)C(O)C1OC(=O)C(O)C1c1nc(O)sc1CCl

MAR-TRE-aca67d11-61
0.290

View
O=C(CCc1c[nH]cn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-45
0.288

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

MAR-TRE-aca67d11-12
0.286

View
O=C(O)CC(C(=O)c1nc(O)sc1CCl)c1ccccc1

MAR-TRE-aca67d11-30
0.284

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

MAR-TRE-aca67d11-29
0.284

View
NC(=O)NC(NC(N)=O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-58
0.283

View
O=C(O)C1(O)CC(O)C(O)C(c2nc(O)sc2CCl)C1

MAR-TRE-aca67d11-24
0.279

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

MAR-TRE-aca67d11-4
0.279

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

MAR-TRE-aca67d11-44
0.279

View
NCC(=O)NC(CCC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-66
0.279

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

MAR-TRE-aca67d11-2
0.279

View
O=C(O)c1cccc(C(=O)c2nc(O)sc2CCl)n1

MAR-TRE-aca67d11-23
0.277

View
NC(CSCC(N)C(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-80
0.277

View
O=C(O)C(C(=O)c1nc(O)sc1CCl)c1ccccc1

MAR-TRE-aca67d11-10
0.277

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

MAR-TRE-aca67d11-85
0.277

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

MAR-TRE-aca67d11-8
0.275

View
O=C(NCCc1nc(O)sc1CCl)c1cc(O)ccc1O

MAR-TRE-aca67d11-99
0.274

View
O=C(O)C1CCCC(C(=O)c2nc(O)sc2CCl)C1

MAR-TRE-aca67d11-91
0.273

View
O=C(Cc1ccccn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-6
0.273

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

MAR-TRE-aca67d11-39
0.273

View
O=C(O)c1cc(C(=O)c2nc(O)sc2CCl)n[nH]1

MAR-TRE-aca67d11-82
0.273

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

MAR-TRE-aca67d11-83
0.273

View
NC(=O)NCC(N)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-52
0.270

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

MAR-TRE-aca67d11-1
0.269

View
O=C(c1cnccn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-93
0.266

View
O=C(CCc1cccc(O)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-76
0.265

View
O=C(O)C(C(=O)c1nc(O)sc1CCl)c1ccsc1

MAR-TRE-aca67d11-7
0.265

View
O=C(CCc1ccco1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-33
0.265

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

MAR-TRE-aca67d11-73
0.265

View
NCc1[nH]cc(CCC(=O)c2nc(O)sc2CCl)c1CC(=O)O

MAR-TRE-aca67d11-19
0.263

View
O=C(O)CC(O)(CC(=O)O)C(=O)O

MAR-TRE-fffca54f-85
0.262

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

MAR-TRE-aca67d11-81
0.262

View
O=C(c1nc(=O)[nH]c(=O)[nH]1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-42
0.262

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

MAR-TRE-aca67d11-3
0.261

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

MAR-TRE-aca67d11-43
0.261

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

MAR-TRE-aca67d11-88
0.258

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

MAR-TRE-aca67d11-89
0.258

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

MAR-TRE-8a25d817-34
0.254

View
O=C(c1cnc(Cl)c(Cl)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-31
0.254

View
O=C(c1cncc(Br)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-86
0.254

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

MAR-TRE-aca67d11-5
0.254

View
CC1(C)OC(C(O)CO)C(C(CO)c2nc(O)sc2CCl)O1

MAR-TRE-aca67d11-51
0.254

View
NC(CCC(=O)NC(CCC(=O)c1nc(O)sc1CCl)C(=O)O)C(=O)O

MAR-TRE-aca67d11-36
0.253

View
CC(=O)NC(Cc1c[nH]cn1)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-15
0.253

View
Oc1nc(C2(O)CCNCC2)c(CCl)s1

MAR-TRE-aca67d11-98
0.250

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

MAR-TRE-aca67d11-9
0.247

View
O=S(=O)(O)CCNC(CO)(CO)Cc1nc(O)sc1CCl

MAR-TRE-aca67d11-32
0.246

View
COCCCOCCCc1nc(O)sc1CCl

MAR-TRE-aca67d11-57
0.242

View
O=C(c1cnc2ccccc2n1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-18
0.239

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

MAR-TRE-a78003aa-59
0.238

View
O=C(CCc1nc2ccccc2[nH]1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-41
0.237

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

MAR-TRE-8a25d817-42
0.233

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

MAR-TRE-8a25d817-72
0.232

View
Oc1nc(CCc2ccccn2)c(CCl)s1

MAR-TRE-aca67d11-35
0.231

View
O=C(O)CC(C(=O)O)C(Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-69
0.227

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 02 Aug 2020 13:51:17 +0000