Molecule Details

MAR-TRE-36bf7dba-61 View Submission
O=c1[nH]c(=O)n(C2OC(COc3csc(CCl)n3)C(O)C2O)cc1F
Molecular Properties
SMILES:
O=c1[nH]c(=O)n(C2OC(COc3csc(CCl)n3)C(O)C2O)cc1F
MW: 393.02
Fraction sp3: 0.46
HBA: 9
HBD: 3
Rotatable Bonds: 5
TPSA: 126.67
cLogP: -0.43
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter6_benzyl_halide

Filter82_pyridinium

Alkyl Halide

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

MAR-TRE-36bf7dba-13
0.618

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

MAR-TRE-36bf7dba-18
0.567

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

MAR-TRE-36bf7dba-77
0.505

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Cc1cn(C2CC(F)C(COc3csc(CCl)n3)O2)c(=O)[nH]c1=O

MAR-TRE-36bf7dba-16
0.469

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N=c1ccn2c(n1)OC1C(O)C(COc3csc(CCl)n3)OC12

MAR-TRE-36bf7dba-17
0.459

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C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@H]1O

MAR-TRE-fffca54f-37
0.438

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

MAR-TRE-36bf7dba-24
0.433

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

MAR-TRE-36bf7dba-85
0.337

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O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1F

MAR-TRE-fffca54f-52
0.322

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O=c1c(F)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-2
0.308

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

MAR-TRE-36bf7dba-80
0.308

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Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-16
0.297

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Cc1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]c1=O

MAR-TRE-fffca54f-57
0.297

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

MAR-TRE-36bf7dba-10
0.296

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

MAR-TRE-36bf7dba-81
0.292

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

MAR-TRE-36bf7dba-96
0.292

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

MAR-TRE-36bf7dba-72
0.292

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NCCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-6
0.291

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

MAR-TRE-36bf7dba-60
0.290

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OCCNCCNCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-20
0.289

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OCCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-7
0.287

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

MAR-TRE-36bf7dba-12
0.286

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

MAR-TRE-36bf7dba-23
0.286

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CC(C)C(=O)OC[C@H]1O[C@@H](n2cc/c(=N/O)[nH]c2=O)[C@H](O)[C@@H]1O

MAT-POS-932d1078-7
0.284

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OCCCCCCCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-86
0.284

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OCCCCC(O)COc1csc(CCl)n1

MAR-TRE-36bf7dba-50
0.283

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

MAR-TRE-36bf7dba-25
0.281

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OCCSCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-70
0.281

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

MAR-TRE-36bf7dba-98
0.278

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

MAR-TRE-36bf7dba-19
0.277

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

MAR-TRE-36bf7dba-45
0.276

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

MAR-TRE-36bf7dba-38
0.275

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O=C(CSc1ncccn1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-28
0.274

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OCCCSCCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-33
0.272

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OCCSCCSCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-8
0.272

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

MAR-TRE-36bf7dba-39
0.270

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CCOCCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-2
0.270

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

MAR-TRE-36bf7dba-53
0.269

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

MAR-TRE-36bf7dba-11
0.267

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O=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1

MAR-TRE-fffca54f-53
0.267

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

MAR-TRE-36bf7dba-90
0.264

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C=COCCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-5
0.264

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OCCOCC#CCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-100
0.263

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

MAR-TRE-36bf7dba-34
0.263

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OCC(COc1csc(CCl)n1)OCc1ccccc1

MAR-TRE-36bf7dba-94
0.263

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Cc1cn(C2OC(CO)C(O)C2O)c(=O)n(-c2c[nH]nc2CCl)c1=O

MAR-TRE-423310b6-3
0.262

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CN(C)CCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-3
0.261

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

MAR-TRE-36bf7dba-68
0.260

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Cc1ccc2c(c1)ncn2C1OC(COP(=O)(O)O)C(O)C1O

MAR-UCB-195bc32d-51
0.260

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O=c1c(I)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-4
0.259

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O=c1c(Br)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-5
0.257

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

MAR-TRE-36bf7dba-49
0.256

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

MAR-TRE-36bf7dba-31
0.255

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

MAR-TRE-36bf7dba-37
0.255

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

MAR-TRE-36bf7dba-83
0.255

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

MAR-TRE-36bf7dba-32
0.255

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O=c1c(F)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-8
0.252

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

MAR-TRE-36bf7dba-91
0.250

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

MAR-TRE-36bf7dba-99
0.250

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

MAR-TRE-36bf7dba-15
0.250

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

MAR-TRE-36bf7dba-73
0.248

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

MAR-TRE-36bf7dba-76
0.248

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

MAR-TRE-36bf7dba-22
0.247

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

MAR-TRE-36bf7dba-9
0.247

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

MAR-TRE-36bf7dba-69
0.247

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

MAR-TRE-36bf7dba-97
0.247

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O=c1[nH]c(=O)n(-c2cnc(CCl)[nH]2)cc1F

MAR-TRE-87acfbcc-88
0.247

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O=c1n(C2OC(CO)C(O)C2O)ccc(=S)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-1
0.245

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

MAR-TRE-36bf7dba-46
0.245

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

MAR-TRE-36bf7dba-66
0.245

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

MAR-TRE-36bf7dba-35
0.245

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

MAR-TRE-36bf7dba-71
0.245

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

MAR-TRE-36bf7dba-14
0.245

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

MAR-TRE-36bf7dba-78
0.243

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

MAR-TRE-36bf7dba-62
0.242

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

MAR-TRE-36bf7dba-4
0.242

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O=C(Oc1csc(CCl)n1)C1Cc2ccccc2CN1

MAR-TRE-36bf7dba-63
0.240

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

MAR-TRE-36bf7dba-57
0.240

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

MAR-TRE-36bf7dba-64
0.240

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

MAR-TRE-36bf7dba-36
0.240

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

MAR-TRE-36bf7dba-51
0.240

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

MAR-TRE-36bf7dba-84
0.238

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

MAR-TRE-36bf7dba-29
0.238

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

MAR-TRE-36bf7dba-1
0.237

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

MAR-TRE-36bf7dba-67
0.237

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

MAR-TRE-36bf7dba-87
0.237

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

MAR-TRE-36bf7dba-43
0.237

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

MAR-TRE-36bf7dba-48
0.237

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

MAR-TRE-36bf7dba-47
0.235

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

MAR-TRE-36bf7dba-30
0.235

View
Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1

MAR-TRE-fffca54f-36
0.234

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Nc1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1

MAR-TRE-fffca54f-24
0.234

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

MAR-TRE-36bf7dba-59
0.232

View
Cn1ccn(-c2ncn(C3OC(CO)C(O)C3O)c(=O)n2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-7
0.231

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O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O

MAR-TRE-fffca54f-11
0.230

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O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O

MAR-TRE-ebcc4ad6-4
0.230

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

MAR-TRE-36bf7dba-95
0.230

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O=C(CSc1ccncc1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-40
0.230

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

MAR-TRE-36bf7dba-89
0.229

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

MAR-TRE-36bf7dba-41
0.224

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Discussion:

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