Molecule Details

DAR-DIA-3e9bbd81-8 View Submission
N#Cc1cc(CN2CC3CC2CN3C(=O)CCl)c2cccc(S(N)(=O)=O)c2c1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
N#Cc1cc(CN2CC3CC2CN3C(=O)CCl)c2cccc(S(N)(=O)=O)c2c1
MW: 418.09
Fraction sp3: 0.37
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 107.5
cLogP: 1.38
Covalent Warhead: ✔️
Covalent Fragment: ✔️

O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

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NS(=O)(=O)c1cccc2c(CN3CC4CC3CN4C(=O)CCl)cc(Cl)cc12

DAR-DIA-3e9bbd81-4
0.707

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N#Cc1cc(CN2CC3CC2CN3C(=O)CCl)c2ccc(S(N)(=O)=O)cc2c1

DAR-DIA-3e9bbd81-9
0.618

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

DAR-DIA-3e9bbd81-2
0.586

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NS(=O)(=O)c1ccc2cccc(CN3CC4CC3CN4C(=O)CCl)c2c1

MAK-UNK-bae89c02-3
0.539

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

MAK-UNK-ec98eaf6-21
0.516

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

MAK-UNK-bae89c02-4
0.506

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CCNc1ncc(C#N)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-22
0.495

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NS(=O)(=O)c1ccc2c(CN3CC4CC3CN4C(=O)CCl)cc(Cl)cc2c1

DAR-DIA-3e9bbd81-10
0.489

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

MAK-UNK-10799360-22
0.489

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NS(=O)(=O)CCNc1ncccc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-10799360-6
0.479

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O=C(CCl)N1CC2CC1CN2Cc1cccc2ccccc12

MAK-UNK-3f402c2b-14
0.466

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc2ccccc12

DAR-DIA-3e9bbd81-1
0.457

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NS(=O)(=O)Cc1nc2cccc(CN3CC4CC3CN4C(=O)CCl)c2[nH]1

MAK-UNK-10799360-4
0.455

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O=C(CCl)N1CC2CC1CN2Cc1cc(O)ccc1O

MAK-UNK-df1a028e-1
0.448

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O=C(CCl)N1CC2CC1CN2Cc1cccc(Cl)c1

DAN-LON-a5fc619e-8
0.447

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NS(=O)(=O)c1cccc(-n2cc(CN3CC4CC3CN4C(=O)CCl)nn2)c1

MAK-UNK-10799360-29
0.446

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

SAD-SAT-581007d4-10
0.444

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COc1cc(CN2CC3CC2CN3C(=O)CCl)c2ccccc2c1

MAK-UNK-ec98eaf6-24
0.442

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Cc1cccc(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3f402c2b-3
0.442

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O=C(CCl)N1CC2CC1CN2Cc1cccs1

MAK-UNK-3f402c2b-26
0.435

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-25
0.434

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N#Cc1cnc(CCO)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-16
0.432

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O=C1Cc2c(cccc2CN2CC3CC2CN3C(=O)CCl)CCN1

MAK-UNK-10799360-21
0.429

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

MAK-UNK-ec98eaf6-10
0.423

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc2cnccc12

MAK-UNK-5d2caa6f-6
0.417

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CCNc1ncc(OC)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-23
0.408

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O=C(CCl)N1CC2CC1CN2Cc1ccsc1

MAK-UNK-3f402c2b-22
0.407

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COCCc1ccc(Cl)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-17
0.406

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

MAK-UNK-df1a028e-8
0.400

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CC(=O)N1CCCc2cccc(CN3CC4CC3CN4C(=O)CCl)c2C1

MAK-UNK-10799360-20
0.392

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

MAK-UNK-ec98eaf6-47
0.390

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CNS(=O)(=O)c1ccc2ccc(CN3CC4CC3CN4C(=O)CCl)cc2c1

MAK-UNK-10799360-17
0.390

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

MAK-UNK-10799360-16
0.390

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O=C(CCl)N1CC2CC1CN2Cc1ccc(Cl)s1

MAK-UNK-3f402c2b-16
0.386

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O=C(NCc1cccc(CN2CC3CC2CN3C(=O)CCl)c1)N1CCOCC1

MAK-UNK-10799360-19
0.385

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O=C(CCl)N1CC2CC1CN2Cc1ccc(Br)s1

MAK-UNK-3f402c2b-21
0.382

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

MAK-UNK-df1a028e-6
0.382

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O=C(CCl)N1CC2CC1CN2Cc1nc(-c2cccs2)no1

MAK-UNK-5d2caa6f-7
0.374

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

SAD-SAT-581007d4-9
0.374

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Nc1nc(CN2CC3CC2CN3C(=O)CCl)ncc1Cc1ccccc1

MAK-UNK-ec98eaf6-7
0.373

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

MAK-UNK-3f402c2b-13
0.368

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

MAK-UNK-ec98eaf6-14
0.368

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)ccc1CNS(=O)(=O)N1CCOCC1

MAK-UNK-10799360-10
0.367

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O=C(NCc1ccc(Cl)cc1CN1CC2CC1CN2C(=O)CCl)N1CCOCC1

MAK-UNK-10799360-12
0.358

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CNC(=O)c1cc2cccc(CN3CC4CC3CN4C(=O)CCl)c2nc1N1CCOCC1

MAK-UNK-3e0761f8-10
0.357

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

MAK-UNK-3f402c2b-11
0.355

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O=C1CN(C(=O)NCc2ccc(Cl)cc2CN2CC3CC2CN3C(=O)CCl)CCN1

MAK-UNK-10799360-8
0.354

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

DAR-DIA-3e9bbd81-6
0.352

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O=C(NCc1ccc(Cl)cc1CN1CC2CC1CN2C(=O)CCl)[C@@H]1CCCOC1

MAK-UNK-5d2caa6f-23
0.351

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

MAK-UNK-3f402c2b-2
0.351

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc2cccc(OCCN3CCOCC3)c12

MAK-UNK-10799360-23
0.350

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NS(=O)(=O)c1ccc2c(c1)N(CCCN1CC3CC1CN3C(=O)CCl)CCC2

MAK-UNK-10799360-30
0.349

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O=C(C(F)Cl)N1CC2CC1CN2Cc1cccc2ccccc12

MAK-UNK-90d0606b-7
0.343

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O=C(CCl)N1CC2CC1CN2Cc1cnc(Cc2ccccc2)s1

MAK-UNK-ec98eaf6-11
0.343

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

MAK-UNK-ec98eaf6-15
0.342

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

DAR-DIA-3e9bbd81-7
0.340

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O=C(CCl)N1CC2CC1CN2Cc1ncc(Cc2ccccc2)s1

MAK-UNK-ec98eaf6-2
0.340

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

MAK-UNK-3f402c2b-25
0.337

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

MAK-UNK-90d0606b-1
0.337

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COc1ccc(-n2cc(CN3CC4CC3CN4C(=O)CCl)nn2)cc1

MAK-UNK-ec98eaf6-57
0.337

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CC(=O)NCCC1C=Nc2c(CN3CC4CC3CN4C(=O)CCl)cc(F)cc21

MAK-UNK-ec98eaf6-28
0.330

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

MAK-UNK-ec98eaf6-51
0.330

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

MAK-UNK-ec98eaf6-19
0.330

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O=C(NCCN1CC2CC1CN2C(=O)CCl)c1cccnc1

MAK-UNK-ec98eaf6-20
0.330

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

PEI-IMP-e4a008a2-1
0.330

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

MAK-UNK-10799360-32
0.328

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

MAK-UNK-ec98eaf6-53
0.324

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

MAK-UNK-3f402c2b-9
0.323

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

MAK-UNK-3f402c2b-17
0.320

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

MAK-UNK-3f402c2b-1
0.319

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CC(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-29
0.316

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

MAK-UNK-3f402c2b-15
0.315

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

MAK-UNK-10799360-35
0.315

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N#CC1CC(Nc2ccc(S(N)(=O)=O)cc2)CN(C(=O)CCl)C1

SAD-SAT-89668ff1-4
0.313

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

MAK-UNK-ec98eaf6-52
0.313

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

MAK-UNK-10799360-36
0.312

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

MAK-UNK-ec98eaf6-13
0.312

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

MAK-UNK-3f402c2b-5
0.312

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

MAK-UNK-3f402c2b-4
0.311

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

MAK-UNK-3f402c2b-7
0.311

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

MAK-UNK-10799360-26
0.310

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

MAK-UNK-ec98eaf6-4
0.309

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

MAK-UNK-3f402c2b-12
0.309

View
NS(=O)(=O)c1ccc2cccc(CN3CC4CC3C(c3cccnc3)N4C(=O)CCl)c2c1

MAK-UNK-10799360-14
0.308

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

MAK-UNK-3f402c2b-6
0.305

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

DAR-DIA-3e9bbd81-13
0.304

View
N#Cc1ccc(/C=C/C2=CC(N3CC4CC3CN4C(=O)CCl)OC2=O)cc1

MAK-UNK-90d0606b-4
0.303

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

MAK-UNK-10799360-5
0.295

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

MAK-UNK-ec98eaf6-3
0.294

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

AHN-SAT-721e3e40-1
0.294

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N#Cc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1

DAR-DIA-fb20be43-6
0.294

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N#Cc1cccc(CC2CC3CCC(C2)N3C(=O)CCl)c1

MAK-UNK-10dfa458-41
0.293

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

MAK-UNK-3e0761f8-4
0.292

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

MAK-UNK-3f402c2b-24
0.292

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

MAK-UNK-ec98eaf6-6
0.291

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

DAR-DIA-3e9bbd81-3
0.291

View
COc1ccc(N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-27
0.290

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

MAK-UNK-df1a028e-9
0.290

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CCNc1ncc(C#N)cc1CC1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-37
0.290

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

MAK-UNK-5d2caa6f-3
0.286

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Discussion:

Contributor: Daren Fearon, Diamond Light Source - Sun, 31 May 2020 03:33:59 +0000