Molecule Details

MAK-UNK-df1a028e-4 View Submission
CC(CCc1ccccc1)N1CC2CC1CN2C(=O)CCl
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
CC(CCc1ccccc1)N1CC2CC1CN2C(=O)CCl
MW: 306.15
Fraction sp3: 0.59
HBA: 2
HBD: 0
Rotatable Bonds: 5
TPSA: 23.55
cLogP: 2.53
Covalent Warhead: ✔️
Covalent Fragment: ✔️

O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15

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O=C(CCl)N1CC2CC1CN2C(CCc1ccccc1)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-49
0.564

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1ccccc1

MAK-UNK-df1a028e-9
0.537

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N#Cc1cccc(C(CCc2ccccc2)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-51
0.524

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C(CO)CO

MAK-UNK-5d2caa6f-3
0.493

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

MAK-UNK-af83ef51-2
0.493

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CN1CCC(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)CC1

MAK-UNK-3e0761f8-9
0.487

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CS(=O)(=O)NCC(c1ccccc1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-90d0606b-3
0.481

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CC(=O)NCCc1c[nH]c2c(C(CCc3ccccc3)N3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-54
0.474

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1cccc(Cl)c1

DAR-DIA-3e9bbd81-3
0.468

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C1CCCCC1

MAK-UNK-5d2caa6f-4
0.468

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C1CCOCC1

MAK-UNK-5d2caa6f-5
0.456

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O=C(CCl)N1CC2CC1CN2C(c1cccc(Cl)c1)c1cccc(Cl)c1

MAK-UNK-10799360-36
0.453

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Cc1ccc(CCC(c2cccc(Cl)c2)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-ec98eaf6-50
0.442

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N#Cc1cccc(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)c1

DAR-DIA-3e9bbd81-7
0.424

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NCCC(c1cccc(Cl)c1)N1CC2CC1CN2C(=O)CCl

AHN-SAT-721e3e40-1
0.420

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O=C1CC(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)CCN1

MAK-UNK-5d2caa6f-24
0.419

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Cc1cccc([C@H](c2cccc(Cl)c2)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-1
0.417

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Cc1ccc(C(c2cccc(C)c2)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-ec98eaf6-9
0.415

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O=C(CCl)N1CC2CC1CN2[C@H](c1ccc(Cl)cc1)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-6
0.415

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Cc1ccc(CCC(c2cccc(C#N)c2)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-ec98eaf6-53
0.413

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C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.411

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Cc1cccc(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3f402c2b-3
0.408

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccccc1

PEI-IMP-e4a008a2-1
0.405

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1cc(Cl)cc2ccccc12

DAR-DIA-3e9bbd81-5
0.404

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O=C(CCl)N1CC2CC1CN2C(=O)c1ccco1

MAK-UNK-3f402c2b-7
0.403

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N#Cc1cc(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)c2ccccc2c1

DAR-DIA-3e9bbd81-6
0.402

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Cc1cccc(C(CNS(C)(=O)=O)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3e0761f8-4
0.395

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CC(=O)NCCc1c[nH]c2c(C(c3ccccc3)N3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-8
0.394

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COc1ccc(N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-27
0.392

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CNC(=O)C(CCN1CC2CC1CN2C(=O)CCl)Nc1ccccc1

MAK-UNK-90d0606b-1
0.388

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CS(=O)(=O)N(CCc1ccccc1)CC1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-48
0.384

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Cc1ccc(C(=O)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-4
0.384

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N#Cc1cccc(C(CCc2ccc(C(F)(F)F)cc2)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-52
0.381

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CC(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-29
0.381

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O=C(CCl)N1CC2CC1CN2Cc1cnc(Cc2ccccc2)s1

MAK-UNK-ec98eaf6-11
0.379

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O=C(CCl)N1CC2CC1CN2Cc1cccc(Cl)c1

DAN-LON-a5fc619e-8
0.377

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O=C(CCl)N1CC2CC1CN2Cc1ncc(Cc2ccccc2)s1

MAK-UNK-ec98eaf6-2
0.375

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O=C(CCl)N1CC2CC1CN2C1(c2ccccc2)CCCCC1

MAK-UNK-5d2caa6f-12
0.375

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O=C(CCl)N1CC2CC1CN2C(c1cccc(Cl)c1)n1ccc2ccccc21

DAR-DIA-3e9bbd81-14
0.372

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CC(=O)NCCc1c[nH]c2c(C(CCc3ccc(C)cc3)N3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-55
0.371

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Nc1nc(CN2CC3CC2CN3C(=O)CCl)ncc1Cc1ccccc1

MAK-UNK-ec98eaf6-7
0.367

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O=C(CCl)N1CC2CC1CN2Cc1ccc(Cl)s1

MAK-UNK-3f402c2b-16
0.364

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

MAK-UNK-10dfa458-39
0.364

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Cc1ccc(S(=O)(=O)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-5
0.364

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccccc1F

MAK-UNK-3f402c2b-11
0.362

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N#Cc1ccccc1S(=O)(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-13
0.361

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O=C(CCl)N1CC2CC1CN2C(=O)c1cccs1

MAK-UNK-3f402c2b-25
0.360

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CCNc1ncc(C#N)cc1C(c1cccc(Cl)c1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-15
0.360

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NS(=O)(=O)CCc1ccccc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-bae89c02-4
0.357

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CC(=O)NCCc1c[nH]c2c(C(CCc3ccc(C(F)(F)F)cc3)N3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-56
0.355

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O=C(CCl)N1CC2CC1CN2c1ccccc1[N+](=O)[O-]

MAK-UNK-3f402c2b-6
0.354

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O=C(CCl)N1CC2CC1CN2Cc1ccsc1

MAK-UNK-3f402c2b-22
0.351

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O=C(CCl)N1CCN(C(=O)CC(CCc2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

AHN-SAT-de2502ba-1
0.350

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CN1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-10799360-26
0.350

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O=C(CCl)N1CC2CC1CN2Cc1cccc2ccccc12

MAK-UNK-3f402c2b-14
0.349

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O=C(CCl)N1CC2CC1CN2Cc1cccs1

MAK-UNK-3f402c2b-26
0.346

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O=C(CCl)N1CC2CC1CN2C(F)(F)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-13
0.346

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N#Cc1cccc(C(N2CC3CC2CN3C(=O)CCl)n2ccc3ccccc32)c1

DAR-DIA-3e9bbd81-13
0.343

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc(Cl)c1

MAK-UNK-df1a028e-8
0.342

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)C1=CC[SH]=C1

SAD-SAT-3a925b8b-8
0.342

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1c(F)cccc1F

MAK-UNK-3f402c2b-9
0.342

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O=C(NC1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-3f402c2b-18
0.342

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Cc1ccc(S(=O)(=O)N2CC3CC2CN3C(=O)CCl)c(C)c1

MAK-UNK-3f402c2b-12
0.341

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1cccs1

MAK-UNK-3f402c2b-1
0.338

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccc(Cl)s1

MAK-UNK-3f402c2b-24
0.338

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CN(C(=O)C1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-3e0761f8-8
0.338

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O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-20
0.338

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Cc1ccc(C)c(S(=O)(=O)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3f402c2b-17
0.337

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O=C(CCl)N1CC2CC1CN2C1(c2cccc(Cl)c2)CCO1

MAK-UNK-ec98eaf6-3
0.337

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccc(Cl)cc1

MAK-UNK-3f402c2b-15
0.333

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CC(=O)NCCc1c[nH]c2c(CN3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-47
0.330

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CCNc1cccc(C#N)c1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-10
0.330

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CC(C)C[C@@H]1C2CC(CN2C(=O)CCl)N1Cc1cccc(Cl)c1

MAK-UNK-ec98eaf6-45
0.330

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

SAD-SAT-c989feaa-4
0.329

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1cccc(F)c1

MAK-UNK-3f402c2b-2
0.325

View
O=C(CCl)N1CC2CC1CN2C1(c2cccc(Cl)c2)CC1

MAK-UNK-ec98eaf6-4
0.325

View
O=C(CCl)N1CC2CC1CN2Cc1ccc(Br)s1

MAK-UNK-3f402c2b-21
0.325

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O=C(CCl)N1CC2CC1CN2Cc1cc(O)cc(Cl)c1

MAK-UNK-df1a028e-6
0.325

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Cc1cccc(C2(N3CC4CC3CN4C(=O)CCl)CC(C(N)=O)C2)c1

MAK-UNK-10799360-5
0.322

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O=C(CCl)N1CCN(C(CCc2ccccc2)c2cccc(Cl)c2)CC1

PAU-WEI-b9b69149-1
0.322

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O=C(NCCN1CC2CC1CN2C(=O)CCl)c1cccc2ccccc12

MAK-UNK-ec98eaf6-19
0.319

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CNC(=O)c1ccc(C#N)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-10799360-22
0.319

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COc1cc(CN2CC3CC2CN3C(=O)CCl)c2ccccc2c1

MAK-UNK-ec98eaf6-24
0.319

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NC(=O)C1C2CC(CN2C(=O)CCl)N1Cc1cccc(Cl)c1

MAK-UNK-ec98eaf6-44
0.318

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O=C(Nc1cccc(CN2CC3CC2CN3C(=O)CCl)c1)c1cnc(Cc2ccccc2)s1

MAK-UNK-10799360-32
0.317

View
CS(=O)(=O)N1C2CC(C1c1ccccc1)N(C(=O)CCl)C2

MAK-UNK-df1a028e-7
0.317

View
O=C(CCl)N1CC2CC1CN2Cc1cc(O)cc(F)c1

SAD-SAT-581007d4-9
0.317

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccc(Cc2cccc3ccccc23)cc1

MAK-UNK-10799360-35
0.316

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CCNc1ccc(C#N)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-21
0.315

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N#Cc1cc(CN2CC3CC2CN3C(=O)CCl)c2ccccc2c1

DAR-DIA-3e9bbd81-2
0.315

View
O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc2ccccc12

DAR-DIA-3e9bbd81-1
0.315

View
NS(=O)(=O)c1cc(Cl)cc(CN2CC3CC2CN3C(=O)CCl)c1

SAD-SAT-581007d4-10
0.314

View
COCc1cc(Cl)cc(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-14
0.314

View
O=C(CCl)N1CC2CC1CN2Cc1cc(O)ccc1O

MAK-UNK-df1a028e-1
0.313

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CS(=O)(=O)N1CCc2ccc(CN3CC4CC3CN4C(=O)CCl)cc2C1

MAK-UNK-10799360-16
0.312

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O=C([C@H]1C2CC([C@@H]1CCc1ccccc1)N(C(=O)CCl)C2)N1CCCCC1

MAK-UNK-ec98eaf6-58
0.312

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O=C(CCl)N1CCN(CCCc2ccccc2)CC1

MAK-UNK-15efde89-1
0.312

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COCCc1ccc(Cl)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-17
0.311

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.310

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.310

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Discussion:

Contributor: Maksym Voznyy - Sun, 31 May 2020 17:22:43 +0000