Molecule Details

MAR-TRE-aca67d11-57 View Submission
COCCCOCCCc1nc(O)sc1CCl
Molecular Properties
SMILES:
COCCCOCCCc1nc(O)sc1CCl
MW: 279.07
Fraction sp3: 0.73
HBA: 5
HBD: 1
Rotatable Bonds: 9
TPSA: 51.58
cLogP: 2.57
Covalent Warhead: ✗
Covalent Fragment: ✗

Aliphatic long chain

Filter6_benzyl_halide

Long aliphatic chain

Unbranched chain

Alkyl Halide

Oc1nc(CCc2ccccn2)c(CCl)s1

MAR-TRE-aca67d11-35
0.385

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O=C(NCCO)C(=O)NCCc1nc(O)sc1CCl

MAR-TRE-aca67d11-17
0.358

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COCCOCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-94
0.324

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COCCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-90
0.323

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O=C(NCCc1nc(O)sc1CCl)c1cc(O)ccc1O

MAR-TRE-aca67d11-99
0.321

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Cc1[nH]cnc1Cc1nc(O)sc1CCl

MAR-TRE-aca67d11-92
0.309

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COC(=O)CC(CC(=O)OC)c1nc(O)sc1CCl

MAR-TRE-aca67d11-50
0.284

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

MAR-TRE-aca67d11-64
0.275

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O=S(=O)(O)CCNC(CO)(CO)Cc1nc(O)sc1CCl

MAR-TRE-aca67d11-32
0.263

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COCCOCc1nc(O)oc1CCl

MAR-TRE-8a25d817-85
0.261

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

MAR-TRE-aca67d11-20
0.261

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

MAR-TRE-aca67d11-3
0.260

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

MAR-TRE-aca67d11-44
0.260

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Oc1nc(CCCOCc2ccccc2)c(CCl)o1

MAR-TRE-8a25d817-31
0.256

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

MAR-TRE-aca67d11-27
0.254

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

MAR-TRE-aca67d11-75
0.254

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CC(=O)OCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-68
0.254

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

MAR-TRE-aca67d11-96
0.254

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

MAR-TRE-aca67d11-53
0.250

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

MAR-TRE-aca67d11-47
0.247

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

MAR-TRE-aca67d11-54
0.247

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

MAR-TRE-aca67d11-69
0.247

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

MAR-TRE-aca67d11-79
0.247

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

MAR-TRE-aca67d11-71
0.246

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OCCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-7
0.243

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

MAR-TRE-aca67d11-87
0.242

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CC1(c2nc(O)sc2CCl)CCOC(=O)C1

MAR-TRE-aca67d11-88
0.240

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

MAR-TRE-aca67d11-72
0.239

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

MAR-TRE-aca67d11-25
0.237

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

MAR-TRE-aca67d11-39
0.237

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

MAR-TRE-aca67d11-13
0.236

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

MAR-TRE-aca67d11-16
0.236

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

MAR-TRE-aca67d11-77
0.235

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OCCOCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-99
0.235

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

MAR-TRE-aca67d11-1
0.234

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COC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-47
0.233

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

MAR-TRE-aca67d11-55
0.233

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

MAR-TRE-aca67d11-78
0.232

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

MAR-TRE-aca67d11-37
0.232

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O=C(c1cnccn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-93
0.230

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

MAR-TRE-aca67d11-38
0.229

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

MAR-TRE-aca67d11-4
0.228

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

MAR-TRE-aca67d11-46
0.227

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

MAR-TRE-aca67d11-70
0.227

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OCCOCCOCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-1
0.225

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

MAR-TRE-aca67d11-40
0.225

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Oc1nc(CCOCCOCCCl)c(CCl)o1

MAR-TRE-8a25d817-29
0.225

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

MAR-TRE-aca67d11-68
0.225

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

MAR-TRE-aca67d11-58
0.225

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

MAR-TRE-aca67d11-8
0.225

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

MAR-TRE-aca67d11-85
0.224

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CC(=O)OCCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-36
0.224

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Oc1nc(CCCOC2CCCCO2)c(CCl)o1

MAR-TRE-8a25d817-12
0.222

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CCOCCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-2
0.222

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

MAR-TRE-aca67d11-5
0.222

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

MAR-TRE-aca67d11-56
0.221

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

MAR-TRE-aca67d11-86
0.221

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

MAR-TRE-aca67d11-83
0.221

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

MAR-TRE-aca67d11-67
0.221

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

MAR-TRE-aca67d11-60
0.221

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Oc1nc(CCOCCOCCI)c(CCl)o1

MAR-TRE-8a25d817-40
0.219

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

MAR-TRE-aca67d11-21
0.219

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

MAR-TRE-aca67d11-74
0.219

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COCCOCCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-58
0.218

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

MAR-TRE-aca67d11-52
0.216

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

MAR-TRE-aca67d11-95
0.216

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C=COCCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-5
0.216

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

MAR-TRE-8a25d817-4
0.215

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COC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-23
0.214

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Oc1nc(C2(O)CCNCC2)c(CCl)s1

MAR-TRE-aca67d11-98
0.214

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CN(C)CCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-3
0.213

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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
0.212

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CC(=O)OCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-91
0.211

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COC(CCc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-93
0.211

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NCCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-6
0.211

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

MAR-TRE-aca67d11-65
0.211

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

MAR-TRE-aca67d11-42
0.211

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

MAR-TRE-aca67d11-81
0.211

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O=C(c1cnc2ccccc2n1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-18
0.210

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

MAR-TRE-aca67d11-59
0.208

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

MAR-TRE-aca67d11-100
0.208

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CCOC(=O)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-90
0.208

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

MAR-TRE-aca67d11-80
0.208

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

MAR-TRE-aca67d11-89
0.208

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

MAR-TRE-aca67d11-97
0.208

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

MAR-TRE-aca67d11-11
0.208

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

MAR-TRE-aca67d11-10
0.208

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COC(=O)CC(=O)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-49
0.205

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

MAR-TRE-aca67d11-91
0.205

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

MAR-TRE-aca67d11-31
0.205

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O=C(Cc1ccccn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-6
0.205

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CCOC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-35
0.205

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COC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-51
0.203

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

MAR-TRE-aca67d11-63
0.203

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OCCOCC#CCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-100
0.203

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

MAR-TRE-aca67d11-45
0.203

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

MAR-TRE-8a25d817-63
0.200

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

MAR-TRE-aca67d11-7
0.200

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

MAR-TRE-aca67d11-22
0.200

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

MAR-TRE-aca67d11-30
0.200

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Discussion:

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