Molecule Details

MAR-TRE-36bf7dba-75 View Submission
O=C(Cc1c[nH]c2ccc(O)cc12)Oc1csc(CCl)n1
Molecular Properties
SMILES:
O=C(Cc1c[nH]c2ccc(O)cc12)Oc1csc(CCl)n1
MW: 322.02
Fraction sp3: 0.14
HBA: 5
HBD: 2
Rotatable Bonds: 4
TPSA: 75.21
cLogP: 3.22
Covalent Warhead: ✗
Covalent Fragment: ✗

Carboxylic acid esters

Filter6_benzyl_halide

Ester

Alkyl Halide

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

MAR-TRE-36bf7dba-74
0.494

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

MAR-TRE-36bf7dba-27
0.453

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

MAR-TRE-36bf7dba-26
0.452

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

MAR-TRE-36bf7dba-84
0.450

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

MAR-TRE-36bf7dba-54
0.439

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

MAR-TRE-36bf7dba-44
0.439

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

MAR-TRE-36bf7dba-21
0.433

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

MAR-TRE-36bf7dba-52
0.429

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NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O

MAR-UCB-195bc32d-4
0.421

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

MAR-TRE-36bf7dba-91
0.413

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

MAR-TRE-36bf7dba-9
0.408

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O=CCc1c[nH]c2ccc(O)cc12

JOH-MEM-5e386bbd-7
0.403

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O=C(O)C(Cc1c[nH]c2ccc(O)cc12)Nc1cncnc1

MAR-TRE-85681e92-45
0.402

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

MAR-TRE-36bf7dba-42
0.402

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

MAR-TRE-36bf7dba-31
0.397

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

MAR-TRE-36bf7dba-89
0.397

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

MAR-TRE-36bf7dba-43
0.395

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

MAR-TRE-36bf7dba-99
0.395

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CC(=O)NCCc1c[nH]c2ccc(O)cc12

MAR-UCB-195bc32d-16
0.392

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CC(=O)NCCc1c[nH]c2ccc(O)cc12

JOH-MSK-a63bdd1d-4
0.392

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O=C(CSc1ccncc1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-40
0.390

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

MAR-TRE-36bf7dba-97
0.390

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

MAR-TRE-36bf7dba-41
0.388

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

MAR-TRE-36bf7dba-87
0.388

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O=C(CSc1ncccn1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-28
0.383

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

MAR-TRE-36bf7dba-66
0.382

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CN(C)CCc1c[nH]c2ccc(O)cc12

MAR-UCB-195bc32d-19
0.382

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CN(C)CCc1c[nH]c2ccc(O)cc12

JOH-MSK-a63bdd1d-9
0.382

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

MAR-TRE-36bf7dba-53
0.380

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

MAR-TRE-36bf7dba-51
0.375

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

MAR-TRE-36bf7dba-22
0.366

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

MAR-TRE-36bf7dba-76
0.360

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

MAR-TRE-36bf7dba-95
0.357

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Cn1ccn(C(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-31
0.355

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

MAR-TRE-36bf7dba-64
0.353

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

MAR-TRE-36bf7dba-30
0.349

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CC(=O)N(CCc1c[nH]c2ccc(O)cc12)c1cncnc1

MAR-TRE-85681e92-10
0.348

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O=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-10
0.344

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

MAR-TRE-36bf7dba-90
0.342

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

MAR-TRE-36bf7dba-37
0.341

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

MAR-TRE-36bf7dba-23
0.333

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

MAR-TRE-36bf7dba-73
0.333

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O=C(Oc1csc(CCl)n1)C1Cc2ccccc2CN1

MAR-TRE-36bf7dba-63
0.333

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

MAR-TRE-36bf7dba-82
0.330

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

MAR-TRE-36bf7dba-4
0.329

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

MAR-TRE-36bf7dba-36
0.325

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

MAR-TRE-36bf7dba-78
0.322

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

MAR-TRE-36bf7dba-56
0.322

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

MAR-TRE-36bf7dba-1
0.321

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

MAR-TRE-36bf7dba-67
0.321

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

MAR-TRE-36bf7dba-68
0.315

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

MAR-TRE-36bf7dba-14
0.314

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

MAR-TRE-36bf7dba-46
0.309

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

MAR-TRE-36bf7dba-93
0.307

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

MAR-TRE-36bf7dba-57
0.307

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

MAR-TRE-36bf7dba-69
0.305

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

MAR-TRE-36bf7dba-12
0.301

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

MAR-TRE-36bf7dba-49
0.300

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

MAR-TRE-36bf7dba-47
0.300

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

MAR-TRE-36bf7dba-88
0.297

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

MAR-TRE-36bf7dba-35
0.297

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

MAR-TRE-36bf7dba-48
0.293

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

MAR-TRE-36bf7dba-65
0.290

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

MAR-TRE-36bf7dba-25
0.281

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

MAR-TRE-36bf7dba-83
0.281

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

MAR-TRE-36bf7dba-81
0.277

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

MAR-TRE-36bf7dba-60
0.276

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

MAR-TRE-36bf7dba-34
0.276

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

MAR-TRE-36bf7dba-29
0.275

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-21
0.270

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

JOH-MSK-35a8745a-1
0.270

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

ALE-ACE-2610ee4d-1
0.270

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OCCCCCCCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-86
0.268

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

MAR-TRE-36bf7dba-92
0.268

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O=C(O)NC(=O)Cc1c[nH]c2ccc(F)cc12

ABI-SAT-30e287c1-2
0.267

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

MAR-TRE-36bf7dba-80
0.264

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

MAR-TRE-36bf7dba-98
0.264

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COc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1

MAR-TRE-85681e92-20
0.263

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CC(=O)NCCc1c[nH]c2ccc(Cl)cc12

SAN-PRS-3c4a6997-1
0.261

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

MAR-TRE-36bf7dba-19
0.261

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

MAR-TRE-36bf7dba-55
0.261

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OCC(COc1csc(CCl)n1)OCc1ccccc1

MAR-TRE-36bf7dba-94
0.261

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OCCNCCNCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-20
0.259

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CC(Oc1csc(CCl)n1)c1ccncc1

MAR-TRE-36bf7dba-79
0.259

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OCCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-7
0.256

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OCCSCCSCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-8
0.256

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

MAR-UCB-195bc32d-9
0.256

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CC(=O)NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12

JOH-MSK-a63bdd1d-5
0.255

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

MAR-TRE-36bf7dba-71
0.255

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Cc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1

MAR-TRE-85681e92-38
0.255

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O=C(O)C(Cc1c[nH]c2ccc(F)cc12)Nc1cncnc1

MAR-TRE-85681e92-60
0.255

View
CC(=O)NCCc1c[nH]c2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc12

JOH-MSK-a63bdd1d-6
0.255

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

MAR-TRE-36bf7dba-62
0.253

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

MAR-TRE-36bf7dba-11
0.253

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

MAR-TRE-36bf7dba-96
0.250

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OCCSCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-70
0.250

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

MAR-TRE-36bf7dba-15
0.247

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

MAR-TRE-36bf7dba-45
0.247

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CC(=O)OCCc1c[nH]c2ccc(F)cc12

SAN-PRS-3c4a6997-4
0.247

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OCCOCC#CCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-100
0.247

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Discussion:

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