Molecule Details

MAR-TRE-36bf7dba-69 View Submission
O=C(O)CC(C(=O)O)C(Oc1csc(CCl)n1)C(=O)O
Molecular Properties
SMILES:
O=C(O)CC(C(=O)O)C(Oc1csc(CCl)n1)C(=O)O
MW: 322.99
Fraction sp3: 0.4
HBA: 6
HBD: 3
Rotatable Bonds: 8
TPSA: 134.02
cLogP: 0.89
Covalent Warhead: ✗
Covalent Fragment: ✗

gte_3_COOH

Filter6_benzyl_halide

too many COOH groups (>1)

Long aliphatic chain

Alkyl Halide

NCC(CCC(N)C(=O)O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-34
0.469

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CN(CC(=O)O)CC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-89
0.460

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CC(=O)OCC(COC(C)=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-48
0.459

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

MAR-TRE-36bf7dba-90
0.459

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

MAR-TRE-36bf7dba-43
0.459

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NC(C(=O)O)C(Oc1csc(CCl)n1)c1ccc(O)c(O)c1

MAR-TRE-36bf7dba-78
0.457

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O=C(O)CNCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-97
0.452

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

MAR-TRE-36bf7dba-23
0.444

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O=C(O)C(CCN1C(=O)c2ccccc2C1=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-35
0.443

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O=C(O)C(C(=O)Oc1csc(CCl)n1)c1ccccc1

MAR-TRE-36bf7dba-30
0.439

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NC(CSCC(=O)Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-22
0.439

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O=C(O)CNCCNCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-31
0.438

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

MAR-TRE-36bf7dba-91
0.435

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O=C(O)COCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-99
0.435

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O=C(O)CSCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-9
0.429

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O=C(O)C(C(=O)Oc1csc(CCl)n1)c1ccsc1

MAR-TRE-36bf7dba-37
0.426

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NC(=O)CN(CC(=O)O)CC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-41
0.424

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CCCCC(C(=O)O)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-67
0.424

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NC(CSCC(N)C(=O)Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-1
0.424

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

MAR-TRE-36bf7dba-71
0.423

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

MAR-TRE-36bf7dba-53
0.415

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O=C(O)CCCC(=O)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-4
0.415

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CC(N)C(=O)NC(C)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-36
0.409

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O=C(O)CC(C(=O)Oc1csc(CCl)n1)C1CCCCC1

MAR-TRE-36bf7dba-68
0.408

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NCC(=O)NC(CCC(=O)Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-76
0.408

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CC(Oc1csc(CCl)n1)c1ccncc1

MAR-TRE-36bf7dba-79
0.406

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O=C(O)CCSCCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-87
0.403

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NCC(Oc1csc(CCl)n1)C(O)C(O)C(O)CO

MAR-TRE-36bf7dba-62
0.394

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CNCC(Oc1csc(CCl)n1)c1ccc(O)c(O)c1

MAR-TRE-36bf7dba-88
0.384

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CCCC(NC(=O)C(C)N)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-56
0.380

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O=C(O)C1=CC(Oc2csc(CCl)n2)C(O)C(O)C1

MAR-TRE-36bf7dba-98
0.380

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CC(N)C(Oc1csc(CCl)n1)c1ccc(O)c(O)c1

MAR-TRE-36bf7dba-93
0.380

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O=S(=O)(O)C(Oc1csc(CCl)n1)c1cccnc1

MAR-TRE-36bf7dba-55
0.375

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CC(C)NCC(Oc1csc(CCl)n1)c1ccc(O)c(O)c1

MAR-TRE-36bf7dba-65
0.373

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NCCOCCC(N)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-14
0.371

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CNCC(Oc1csc(CCl)n1)C(O)C(O)C(O)CO

MAR-TRE-36bf7dba-59
0.371

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O=C(COc1csc(CCl)n1)C(O)CO

MAR-TRE-36bf7dba-81
0.369

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CC(=O)CC(=O)CCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-51
0.368

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CNC(C)C(Oc1csc(CCl)n1)c1ccc(O)cc1

MAR-TRE-36bf7dba-57
0.361

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CC(C)(COc1csc(CCl)n1)C(O)C(=O)NCCC(=O)O

MAR-TRE-36bf7dba-11
0.360

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O=C(COc1csc(CCl)n1)C(O)C(O)CO

MAR-TRE-36bf7dba-12
0.358

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O=C(CSc1ncccn1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-28
0.357

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CC(=O)N1CC(Oc2csc(CCl)n2)CC1C(=O)O

MAR-TRE-36bf7dba-29
0.356

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Cn1cncc1CC(N)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-47
0.351

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CCCCOC(=O)CCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-95
0.347

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O=C(CSc1ccncc1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-40
0.347

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O=C(NCCO)C(=O)NCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-19
0.343

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O=C(CO)C(O)C(O)C(O)COc1csc(CCl)n1

MAR-TRE-36bf7dba-60
0.343

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O=C(CN1C(=O)CSC1=S)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-64
0.342

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O=C(Cc1cccc(O)c1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-74
0.342

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CC1(C)OC(C(O)CO)C(C(CO)Oc2csc(CCl)n2)O1

MAR-TRE-36bf7dba-58
0.342

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CNCC(Oc1csc(CCl)n1)c1ccc(O)c(OC)c1

MAR-TRE-36bf7dba-92
0.342

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O=C(Cc1ccc(O)c(Cl)c1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-84
0.338

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COc1ccc(CC(=O)Oc2csc(CCl)n2)cc1OC

MAR-TRE-36bf7dba-44
0.329

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CC(C)(COc1csc(CCl)n1)C(O)C(=O)NCCCO

MAR-TRE-36bf7dba-39
0.329

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

MAR-TRE-36bf7dba-54
0.329

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O=c1n(CCO)c(=O)n(CCOc2csc(CCl)n2)c(=O)n1CCO

MAR-TRE-36bf7dba-80
0.329

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OCCNCCNCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-20
0.324

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OCCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-7
0.323

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COc1cc(CC(=O)Oc2csc(CCl)n2)ccc1O

MAR-TRE-36bf7dba-52
0.321

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O=C(Oc1csc(CCl)n1)C1Cc2ccccc2CN1

MAR-TRE-36bf7dba-63
0.321

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OCCCCCCCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-86
0.318

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CCOCCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-2
0.318

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OC1CC(O)CC(Oc2csc(CCl)n2)C1

MAR-TRE-36bf7dba-49
0.318

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O=C(CCc1ccco1)NCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-82
0.317

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OCCCCC(O)COc1csc(CCl)n1

MAR-TRE-36bf7dba-50
0.314

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OCCSCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-70
0.313

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O=C(Cc1ccc2c(c1)OCO2)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-42
0.312

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O=C1OC(C(O)C(O)COc2csc(CCl)n2)C(O)C1O

MAR-TRE-36bf7dba-85
0.312

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CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-26
0.311

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O=C(CCc1nc2ccccc2[nH]1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-66
0.309

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NCCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-6
0.308

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O=S(=O)(O)CCNC(CO)(CO)COc1csc(CCl)n1

MAR-TRE-36bf7dba-96
0.307

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O=C(Cc1c[nH]c2ccc(O)cc12)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-75
0.305

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OCC(COc1csc(CCl)n1)OCc1ccccc1

MAR-TRE-36bf7dba-94
0.303

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OCCCSCCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-33
0.300

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OCCSCCSCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-8
0.300

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O=C(NCCOc1csc(CCl)n1)c1cc(O)ccc1O

MAR-TRE-36bf7dba-46
0.293

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C=COCCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-5
0.290

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OCCOCC#CCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-100
0.288

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CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-27
0.287

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O=S(=O)(O)CCN(CCO)CCOc1csc(CCl)n1

MAR-TRE-36bf7dba-45
0.286

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CN(C)CCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-3
0.286

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CCC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-21
0.284

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O=S(=O)(O)CC(O)CN1CCN(CCOc2csc(CCl)n2)CC1

MAR-TRE-36bf7dba-38
0.284

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O=S(=O)(O)CCCN1CCN(CCOc2csc(CCl)n2)CC1

MAR-TRE-36bf7dba-10
0.278

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O=C1NC2CSC(CCCCC(=O)Oc3csc(CCl)n3)C2N1

MAR-TRE-36bf7dba-73
0.278

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O=C1c2ccccc2C(=O)N1CCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-25
0.276

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Cc1cc(CO)c(O)c(COc2csc(CCl)n2)c1

MAR-TRE-36bf7dba-83
0.276

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COC1=CC(=O)C=C(COc2csc(CCl)n2)C1=O

MAR-TRE-36bf7dba-72
0.273

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Nc1ccc(SCCOc2csc(CCl)n2)c(N)c1

MAR-TRE-36bf7dba-15
0.269

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O=c1[nH]c(=O)n(C2CC(O)C(COc3csc(CCl)n3)O2)cc1F

MAR-TRE-36bf7dba-13
0.269

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O=c1[nH]c(=O)n(C2CCC(COc3csc(CCl)n3)O2)cc1F

MAR-TRE-36bf7dba-18
0.264

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O=C1C=C2C(=CCOC2Oc2csc(CCl)n2)O1

MAR-TRE-36bf7dba-32
0.259

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O=c1[nH]c(=O)n(C2CC(O)C(COc3csc(CCl)n3)O2)cc1Cl

MAR-TRE-36bf7dba-77
0.258

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Cc1cn(C2CCC(COc3csc(CCl)n3)O2)c(=O)[nH]c1=O

MAR-TRE-36bf7dba-24
0.256

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CN(c1c[nH]nc1CCl)C(CC(=O)O)C(=O)O

MAR-TRE-423310b6-20
0.250

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O=c1[nH]c(=O)n(C2OC(COc3csc(CCl)n3)C(O)C2O)cc1F

MAR-TRE-36bf7dba-61
0.247

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

MAR-TRE-aca67d11-97
0.243

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O=C(O)CC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-7
0.243

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 02 Aug 2020 13:33:28 +0000