Molecule Details

MAR-TRE-87acfbcc-39 View Submission
O=C(O)CN(Cc1ccccc1)c1cnc(CCl)[nH]1
Molecular Properties
SMILES:
O=C(O)CN(Cc1ccccc1)c1cnc(CCl)[nH]1
MW: 279.08
Fraction sp3: 0.23
HBA: 3
HBD: 2
Rotatable Bonds: 6
TPSA: 69.22
cLogP: 2.24
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter6_benzyl_halide

Alkyl Halide

CCOC(=O)CN(Cc1ccccc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-31
0.698

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CN(C)CCN(Cc1ccccc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-96
0.623

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O=C(O)CN(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-26
0.615

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O=C(O)CNCCN(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-74
0.500

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O=C(O)CN(Cc1ccccc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-70
0.448

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CC(=O)N(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-69
0.435

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N#CCCN(Cc1cccnc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-17
0.425

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CC(=O)CC(=O)N(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-6
0.418

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N#CC(c1ccccc1)N(O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-52
0.406

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ON(Cc1cccnc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-66
0.397

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O=C(O)CN(C(=O)CCc1ccco1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-3
0.385

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Cc1ccc(S(=O)(=O)N(CC(=O)O)c2cnc(CCl)[nH]2)cc1

MAR-TRE-87acfbcc-77
0.378

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CC(=O)N(CC(N)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-92
0.364

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CCOC(=O)CN(C(=O)CCl)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-27
0.352

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COC(=O)CN(C=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-68
0.348

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CCNCCCCN(CC)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-64
0.347

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CCOC(=O)CN(C(C)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-82
0.333

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COC(=O)CN(c1cnc(CCl)[nH]1)C(SC)SC

MAR-TRE-87acfbcc-24
0.329

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-50
0.324

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N#CC(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-71
0.314

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COC(=O)CN(C(=O)CCc1ccco1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-1
0.314

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CC(c1ccccc1)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-35
0.307

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O=CNC(NC=O)N(C=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-30
0.304

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COC(=O)C(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-95
0.303

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1ccccc1F

MAR-TRE-87acfbcc-19
0.303

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O=C(O)CNC(=O)CNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-49
0.300

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O=C(OCc1ccccc1)C1CCCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-18
0.299

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CC(=O)NC(CCCCN)C(=O)N(C)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-23
0.296

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CC(C)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-36
0.294

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O=C(O)CN(CC(=O)O)c1cncnc1

MAR-TRE-85681e92-81
0.288

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CC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-79
0.284

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CCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-20
0.282

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1cccs1

MAR-TRE-87acfbcc-28
0.280

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O=C(O)c1ccc(N(Cc2ccccc2)C(=O)CCl)cc1

MAR-LAB-efb042c5-6
0.278

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O=C(O)CCC(=O)CNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-62
0.278

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CCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-41
0.275

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ClCc1ncc(NCc2cccnc2)[nH]1

MAR-TRE-87acfbcc-76
0.274

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Cc1ccc(S(=O)(=O)N(c2cncnc2)C(Cc2ccccc2)C(=O)CCl)cc1

MAR-TRE-85681e92-66
0.273

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CC(O)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-38
0.271

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CCCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-21
0.270

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O=C(O)CCC(CC(=O)O)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-46
0.270

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O=C(O)C(CCO)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-91
0.268

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CCCCN(c1cnc(CCl)[nH]1)S(=O)(=O)c1cccc(N)c1

MAR-TRE-87acfbcc-40
0.267

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O=C(O)C1C(O)CCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-85
0.267

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CC(C)CC(Nc1cnc(CCl)[nH]1)C(=O)NC(C)C(=O)O

MAR-TRE-87acfbcc-25
0.266

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Nc1ccc(CC(Nc2cnc(CCl)[nH]2)C(=O)O)cc1

MAR-TRE-87acfbcc-51
0.266

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CSCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-15
0.264

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CC(C)CC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-7
0.264

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CCOC(OCC)C(=O)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-48
0.264

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O=C(O)CSCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-2
0.263

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O=C(O)CCCCCCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-58
0.263

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O=C(Cc1ccccc1)NCCN(O)c1c[nH]nc1CCl

MAR-TRE-423310b6-10
0.262

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COC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OC

MAR-TRE-87acfbcc-12
0.261

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CCC(C)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-47
0.260

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Cc1ccc(S(=O)(=O)N(c2cncnc2)C(Cc2ccccc2)C(=O)O)cc1

MAR-TRE-85681e92-59
0.259

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COC(=O)CNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-86
0.257

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O=C(O)C(Cc1c[nH]cn1)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-63
0.256

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O=C(O)CN(Cc1cc(C(=O)O)ccc1O)c1cncnc1

MAR-TRE-85681e92-98
0.256

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O=C(NC(CCc1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-50
0.256

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O=C(Nc1ccccc1)N(Cc1ccccc1)c1cccnc1

WIL-UNI-5578df48-8
0.253

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O=C(NC(C(=O)O)C(O)Cc1ccccc1)c1cncnc1

MAR-TRE-92684b97-51
0.253

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CCOC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OCC

MAR-TRE-87acfbcc-13
0.250

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CSCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-16
0.250

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O=C(Nc1cccnc1)N(Cc1ccccc1)c1ccccc1

WIL-UNI-5578df48-3
0.247

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O=C(CCl)CNC(=O)CC(=O)NCc1ccccc1

GIA-UNK-3f36037a-5
0.247

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NCc1ccc(CNc2cnc(CCl)[nH]2)cc1

MAR-TRE-87acfbcc-98
0.247

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CC(=O)N(CC(=O)O)c1cncnc1

MAR-TRE-85681e92-77
0.246

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CN(Cc1ccccc1)C1CCCN(C(=O)Cn2nc3ccccc3n2)C1

MAT-POS-ea426761-98
0.244

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CC(=O)Nc1cnc(N(C(=O)Cc2ccccc2)c2cccnc2)[nH]1

IAN-BAS-5ff43d1c-1
0.244

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-34
0.244

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O=C(CCl)N1CCN(Cc2cnc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-25
0.244

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O=C(NCc1ncc(-c2ccccc2)[nH]1)c1cncnc1

MAR-TRE-4f781e27-28
0.244

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O=C(O)C(Cc1cc(I)c(O)c(I)c1)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-59
0.244

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CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.244

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COC(=O)CCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-67
0.244

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CCCCCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-22
0.244

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CCSCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-9
0.244

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C[S+]([O-])CCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-87
0.244

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O=C(O)CNCCN(CC(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-13
0.244

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CC(C)CC(Nc1cnc(CCl)[nH]1)C(N)=O

MAR-TRE-87acfbcc-11
0.243

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O=C(CCl)NC(=O)OCc1ccccc1

MAK-UNK-f983951f-5
0.243

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.243

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.243

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1ccccc1

SAD-SAT-c989feaa-4
0.241

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CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1

MAT-POS-b5746674-60
0.241

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CN(CC(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-76
0.239

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CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.239

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O=C(NS(=O)(=O)c1cnn(Cc2ccccc2)c1)c1cncnc1

MAR-TRE-8190bb11-21
0.239

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O=C(NC1(C(=O)O)CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-83
0.238

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N#CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-10dfa458-39
0.237

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O=C(O)C1C2CC2CN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-42
0.237

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NS(=O)(=O)c1ccc(CCNc2cnc(CCl)[nH]2)cc1

MAR-TRE-87acfbcc-44
0.237

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

MAR-TRE-87acfbcc-73
0.237

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O=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

MAR-TRE-6a44bbf2-28
0.237

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O=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

MAK-UNK-7c9d1431-23
0.237

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CCC(C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1

MAT-POS-b5746674-62
0.236

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O=C(NS(=O)(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-43
0.235

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NC1CC1

MIC-SGC-657978c3-1
0.235

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O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccco1

MAT-POS-b5746674-61
0.235

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.235

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 30 Jul 2020 12:22:46 +0000