Molecule Details

MAR-TRE-8a25d817-28 View Submission
Oc1nc(Cc2nc3ccccc3[nH]2)c(CCl)o1
Molecular Properties
SMILES:
Oc1nc(Cc2nc3ccccc3[nH]2)c(CCl)o1
MW: 263.05
Fraction sp3: 0.17
HBA: 4
HBD: 2
Rotatable Bonds: 3
TPSA: 74.94
cLogP: 2.59
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter6_benzyl_halide

Alkyl Halide

O=C(O)CCc1nc2ccccc2[nH]1

MAR-TRE-ebcc4ad6-45
0.406

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

MAR-TRE-aca67d11-41
0.380

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CS(=O)(=O)Cc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-39
0.375

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ClCc1n[nH]cc1NCc1nc2ccccc2[nH]1

MAR-TRE-423310b6-61
0.368

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Cl[Au+]=c1n(Cc2nc3ccccc3[nH]2)ccn1Cc1nc2ccccc2[nH]1

MAR-TRE-d3c2bf0e-16
0.366

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

MAR-TRE-36bf7dba-66
0.366

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ClCc1ncc(NCc2nc3ccccc3[nH]2)[nH]1

MAR-TRE-87acfbcc-73
0.365

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CC(O)CNCc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-1
0.357

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Oc1nc(CCOCCOCCCl)c(CCl)o1

MAR-TRE-8a25d817-29
0.353

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Cc1noc(C)c1Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-56
0.348

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N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.347

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O=C(OCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-75
0.347

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O=C(O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-46
0.338

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O=S(=O)(O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-49
0.333

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O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-41
0.333

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O=C(O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-72
0.333

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O=C(CCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-52
0.329

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OCCOCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-99
0.328

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NC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-59
0.328

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O=C(CCl)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-81
0.328

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O=C(Cc1nc(O)oc1CCl)OCc1ccccc1

MAR-TRE-8a25d817-83
0.325

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Oc1nc(CCCOCc2ccccc2)c(CCl)o1

MAR-TRE-8a25d817-31
0.321

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O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-57
0.319

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CCC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-86
0.318

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

MAR-TRE-8a25d817-84
0.318

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.316

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O=C(Cc1nc(O)oc1CCl)c1ccc(O)c(O)c1

MAR-TRE-8a25d817-98
0.316

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OCCOCCOCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-1
0.314

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CCc1nc(SCc2nc3ccccc3[nH]2)c(C#N)cc1C

MAR-TRE-1c920f6f-61
0.314

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O=C(O)C(Br)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-20
0.313

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NC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-69
0.313

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COC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-51
0.313

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O=S(=O)(O)CC(O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-22
0.310

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

MAR-TRE-8a25d817-79
0.309

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NC(Cc1nc(O)oc1CCl)C(=O)O

MAR-TRE-8a25d817-41
0.309

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

MAR-TRE-8a25d817-42
0.309

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COC(C)(Cc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-63
0.309

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CC(=O)NCCc1c[nH]c2c(Cc3nc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-3
0.309

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O=C(CCCc1nc(O)oc1CCl)c1ccc(O)cc1

MAR-TRE-8a25d817-33
0.308

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C=CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-16
0.306

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Oc1nc(CCOCCOCCI)c(CCl)o1

MAR-TRE-8a25d817-40
0.306

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Oc1nc(CC(O)C(O)CBr)c(CCl)o1

MAR-TRE-8a25d817-82
0.304

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O=C(CCCNC(=O)c1cccc(F)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-83
0.304

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COC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-23
0.304

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O=C(CBr)C(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-60
0.304

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CCC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-67
0.304

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O=C(c1cnc2ccccc2n1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-13
0.304

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O=C(NCCSc1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-58
0.302

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O=C(O)C(CBr)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-10
0.300

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N#CCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-78
0.300

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COC(CCc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-93
0.300

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CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-32
0.300

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O=C(CCCc1nc(O)oc1CCl)c1ccc(F)cc1

MAR-TRE-8a25d817-24
0.300

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O=C(O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-77
0.300

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CC(=O)OCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-91
0.300

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Oc1nc(CCC2OCCO2)c(CCl)o1

MAR-TRE-8a25d817-80
0.300

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Oc1nc(CCC(O)CBr)c(CCl)o1

MAR-TRE-8a25d817-89
0.300

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Oc1ccccc1CNc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-25
0.297

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O=C(CCCc1nc(O)oc1CCl)c1cccs1

MAR-TRE-8a25d817-55
0.296

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COC(=O)CC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-27
0.296

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COCCOCc1nc(O)oc1CCl

MAR-TRE-8a25d817-85
0.296

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CCOC(=O)CNC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-4
0.295

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Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.294

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COC(=O)C(CBr)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-3
0.293

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COC(=O)CC(Cc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-7
0.293

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Oc1nc(CCC2OCCCO2)c(CCl)o1

MAR-TRE-8a25d817-50
0.292

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NCC(Cl)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-66
0.292

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CCOC(CCc1nc(O)oc1CCl)OCC

MAR-TRE-8a25d817-43
0.292

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CC(=O)OCCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-36
0.289

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COC(=O)C(Cl)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-30
0.288

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C=C(Cc1nc(O)oc1CCl)C(=O)OC

MAR-TRE-8a25d817-92
0.288

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COC(=O)C(C)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-8
0.288

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CCCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-11
0.288

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CCOC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-15
0.288

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CC(=O)OCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-68
0.288

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O=C(NCc1nc2ccccc2[nH]1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-7
0.284

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O=C(CCl)n1cc(-c2nc3ccccc3[nH]2)c2ccc(O)cc21

SEB-HKI-06b43755-1
0.284

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CCOC(=O)C(Br)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-62
0.284

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COC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-47
0.284

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O=C(CNC(=O)NCCc1nc2ccccc2[nH]1)Nc1ccccc1

AAR-UNI-c25c2f1e-52
0.281

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CCOC(=O)CC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-19
0.280

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O=C(CCc1nc2ccccc2[nH]1)N1CCC(CCc2ccccc2)CC1

RED-RED-10c9212c-19
0.280

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CC1(C)COC(C)(CCc2nc(O)oc2CCl)OC1

MAR-TRE-8a25d817-25
0.276

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Cc1cc(-c2nc3ccccc3[nH]2)ccc1O

CAS-DEP-751a2458-2
0.276

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N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2

MAR-TRE-14ce9fd6-40
0.275

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CCOC(=O)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-90
0.273

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CCOC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-35
0.269

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CCN(C)CNc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-2
0.267

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Oc1ccccc1CN1CCN(c2nc3ccccc3[nH]2)CC1

SWA-SYN-40d44a84-1
0.265

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CS(=O)(=O)c1ccc(CNc2nc3ccccc3[nH]2)s1

JAR-KUA-672ec752-12
0.262

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O=C(c1cccnc1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-48
0.260

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FC(F)c1ccccc1CNc1nc2ccccc2[nH]1

SWA-SYN-40d44a84-5
0.259

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NC(=O)CCCNC(=O)NCc1ccccc1-c1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-44
0.255

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Oc1nc(CCCOC2CCCCO2)c(CCl)o1

MAR-TRE-8a25d817-12
0.253

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-30
0.250

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N#Cc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1

MAR-TRE-1c920f6f-65
0.247

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O=C(NC(Cc1ccc(O)cc1)c1nc2ccccc2[nH]1)c1cncnc1

MAR-TRE-9d18ae8c-20
0.245

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FC(F)(F)COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-16
0.244

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O=C(O)C(F)c1nc(O)oc1CCl

MAR-TRE-8a25d817-53
0.243

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O=C(Cc1nc(O)oc1CCl)NCCNc1cccc2c(S(=O)(=O)O)cccc12

MAR-TRE-8a25d817-100
0.242

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 01 Aug 2020 15:28:04 +0000