Molecule Details

MAR-TRE-aca67d11-48 View Submission
O=C(c1cc(=O)c2ccccc2o1)c1nc(O)sc1CCl
Molecular Properties
SMILES:
O=C(c1cc(=O)c2ccccc2o1)c1nc(O)sc1CCl
MW: 320.99
Fraction sp3: 0.07
HBA: 6
HBD: 1
Rotatable Bonds: 3
TPSA: 80.4
cLogP: 2.92
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter6_benzyl_halide

Filter14_thio_oxopyrylium_salt

Ketone

Alkyl Halide

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

MAR-TRE-aca67d11-73
0.493

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

MAR-TRE-aca67d11-12
0.425

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

MAR-TRE-aca67d11-69
0.405

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O=C(c1cnc2ccccc2n1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-18
0.405

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O=C(c1nc(O)sc1CCl)c1cnnc2ccccc12

MAR-TRE-aca67d11-49
0.402

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

MAR-TRE-aca67d11-34
0.395

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

MAR-TRE-aca67d11-39
0.390

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

MAR-TRE-aca67d11-67
0.390

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

MAR-TRE-aca67d11-8
0.388

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

MAR-TRE-aca67d11-23
0.377

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

MAR-TRE-aca67d11-89
0.377

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

MAR-TRE-aca67d11-3
0.375

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

MAR-TRE-aca67d11-9
0.373

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

MAR-TRE-aca67d11-82
0.372

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O=C(c1cnc2ccccc2c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-28
0.369

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

MAR-TRE-aca67d11-81
0.364

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

MAR-TRE-aca67d11-29
0.362

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

MAR-TRE-aca67d11-22
0.362

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

MAR-TRE-aca67d11-85
0.359

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

MAR-TRE-aca67d11-4
0.358

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

MAR-TRE-aca67d11-2
0.358

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

MAR-TRE-aca67d11-83
0.354

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

MAR-TRE-aca67d11-86
0.354

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

MAR-TRE-aca67d11-31
0.354

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

MAR-TRE-aca67d11-56
0.354

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NC(CCC(=O)Nc1cccc2ccccc12)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-62
0.351

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O=C(c1cnccn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-93
0.351

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

MAR-TRE-aca67d11-1
0.350

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

MAR-TRE-aca67d11-5
0.349

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

MAR-TRE-aca67d11-42
0.346

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

MAR-TRE-aca67d11-70
0.346

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

MAR-TRE-aca67d11-76
0.346

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O=C(CCc1ccco1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-33
0.329

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

MAR-TRE-aca67d11-10
0.325

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

MAR-TRE-aca67d11-37
0.324

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O=C(Cc1ccccn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-6
0.321

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N#CC(Cc1cccc(O)c1)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-84
0.318

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

MAR-TRE-aca67d11-68
0.316

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

MAR-TRE-aca67d11-60
0.315

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

MAR-TRE-aca67d11-30
0.313

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

MAR-TRE-aca67d11-77
0.311

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

MAR-TRE-aca67d11-27
0.311

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

MAR-TRE-aca67d11-78
0.307

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

MAR-TRE-aca67d11-46
0.306

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

MAR-TRE-aca67d11-91
0.305

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

MAR-TRE-aca67d11-65
0.303

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

MAR-TRE-aca67d11-45
0.301

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

MAR-TRE-aca67d11-41
0.300

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

MAR-TRE-aca67d11-20
0.299

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

MAR-TRE-aca67d11-58
0.299

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

MAR-TRE-aca67d11-100
0.299

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

MAR-TRE-aca67d11-7
0.298

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

MAR-TRE-aca67d11-72
0.297

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

MAR-TRE-aca67d11-43
0.294

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

MAR-TRE-aca67d11-75
0.293

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

MAR-TRE-aca67d11-14
0.293

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

MAR-TRE-aca67d11-16
0.291

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

MAR-TRE-aca67d11-63
0.291

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

MAR-TRE-aca67d11-13
0.291

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

MAR-TRE-aca67d11-74
0.291

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

MAR-TRE-aca67d11-96
0.291

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

MAR-TRE-aca67d11-53
0.289

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O=c1cc(-c2ccc(OCc3ccccc3)cc2)oc2ccccc12

MAR-UNI-c84db004-9
0.289

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O=c1cc(C2CCCCC2)oc2ccccc12

LYN-UNI-0d9431a4-6
0.287

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

MAR-TRE-aca67d11-52
0.287

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COCCOCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-94
0.287

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

MAR-TRE-aca67d11-71
0.286

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

MAR-TRE-aca67d11-38
0.286

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COCCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-90
0.286

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

MAR-TRE-aca67d11-79
0.284

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

MAR-TRE-aca67d11-54
0.284

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

MAR-TRE-aca67d11-47
0.284

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

MAR-TRE-aca67d11-40
0.282

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

MAR-TRE-aca67d11-59
0.282

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CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O

GER-UNI-9e096ee1-1
0.280

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

MAR-TRE-aca67d11-66
0.279

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

MAR-TRE-aca67d11-64
0.278

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

MAR-TRE-aca67d11-26
0.277

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

MAR-TRE-aca67d11-80
0.277

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

MAR-TRE-aca67d11-21
0.275

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

MAR-TRE-aca67d11-25
0.274

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

MAR-TRE-aca67d11-15
0.272

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

MAR-TRE-aca67d11-36
0.272

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

MAR-TRE-aca67d11-95
0.272

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

MAR-TRE-aca67d11-55
0.272

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

MAR-TRE-aca67d11-19
0.266

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

MAR-TRE-aca67d11-44
0.264

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

MAR-TRE-aca67d11-11
0.262

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

MAR-TRE-aca67d11-97
0.262

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COc1ccc(OCc2ccccc2)cc1-c1cc(=O)c2ccccc2o1

MAR-UNI-c84db004-5
0.255

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NC(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-4
0.245

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Cc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1

LYN-UNI-7bb260d6-8
0.233

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

MAR-TRE-8a25d817-74
0.233

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O=c1cc(-c2ccc(Cl)cc2)oc2cc(F)ccc12

LYN-UNI-7bb260d6-2
0.233

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O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-3
0.229

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Cc1ccc(-c2nc(NC(=O)c3cc4ccccc4o3)sc2C)cc1

MAT-POS-ea426761-6
0.227

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CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O

LON-WEI-4d77710c-30
0.226

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CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-30
0.226

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Oc1nc(CCc2ccccn2)c(CCl)s1

MAR-TRE-aca67d11-35
0.226

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O=C(NCc1c(Cl)oc2ccccc12)c1cncnc1

MAR-TRE-4f781e27-100
0.226

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Discussion:

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