Molecule Details

NEH-REV-107bcf72-3 View Submission
O=C(CCl)N1CCN(Cc2cc(O)cc3c2OCO3)CC1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
O=C(CCl)N1CCN(Cc2cc(O)cc3c2OCO3)CC1
MW: 312.753
Fraction sp3: 0.5
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 62.24
cLogP: 1.0039
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Filter58_polyphenol2

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

MED-COV-4280ac29-15

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

AAR-POS-0daf6b7e-14

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O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC1

NEH-REV-107bcf72-5
0.538

View
O=C(CCl)N1CCN(Cc2cscc2Cl)CC1

SAD-SAT-bc31ec01-1
0.470

View
O=C(CCl)N1CCN(Cc2ccc3c(c2)OCO3)CC1

MAK-UNK-7c9d1431-14
0.465

View
O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-7
0.456

View
O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

MAT-POS-2db6411e-2
0.456

View
O=C(CCl)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1

PAU-UNI-8cdd41c7-1
0.424

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COCc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-33
0.419

View
Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.414

View
O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAK-UNK-7c9d1431-16
0.405

View
COc1cc(C)c(CN2CCN(C(=O)CCl)CC2)cc1OC

SAD-SAT-65574d3f-10
0.405

View
O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAR-TRE-6a44bbf2-54
0.405

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

MED-COV-4280ac29-15
0.400

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

AAR-POS-d2a4d1df-35
0.400

View
O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.400

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

JOH-UNI-0e1753c1-3
0.400

View
O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.400

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

HYO-UNK-49a60884-1
0.400

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O=C(CCl)N1CCN(Cc2cc(F)cc3ccccc23)CC1

DAR-DIA-fb20be43-2
0.397

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.394

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O=C(CCl)N1CCN(Cc2cc(F)cc(Cl)c2)CC1

SAD-SAT-581007d4-1
0.394

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Cc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-2
0.394

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.394

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

DRR-IMP-38dce17f-3
0.394

View
COCCc1ccc(Cl)cc1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-37
0.392

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.391

View
O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.391

View
O=C(CCl)N1CCN(Cc2c(Cl)cccc2Cl)CC1

DRR-IMP-38dce17f-1
0.391

View
O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.391

View
O=C(CCl)N1CCN(Cc2cccc(F)c2)CC1

DRR-IMP-38dce17f-2
0.389

View
O=C(CCl)N1CCN(Cc2ccc(Cl)cc2)CC1

MAK-UNK-7c9d1431-29
0.388

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O=C(CCl)N1CCN(Cc2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-2
0.386

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O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.386

View
O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.386

View
O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.386

View
O=C(CCl)N1CCN(Cc2ccc3c(c2)CCO3)CC1

MAK-UNK-7c9d1431-18
0.385

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COCc1cc(CN2CCN(C(=O)CCl)CC2)sc1Br

JOH-UNI-27ac80fd-38
0.385

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CNC(=O)c1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-17
0.383

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.382

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NS(=O)(=O)c1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-3
0.382

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Cc1ccc(CN2CCN(C(=O)CCl)CC2)o1

MAR-LAB-ca4662a6-2
0.380

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-23
0.380

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

AAR-POS-0daf6b7e-12
0.380

View
O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.380

View
O=C(CCl)N1CCN(Cc2cc(Cl)cc3cc(Cl)ccc23)CC1

HYO-UNK-50298ba0-1
0.380

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COc1cc(CN2CCN(C(=O)CCl)CC2)c([N+](=O)[O-])cc1OC

DRR-IMP-38dce17f-8
0.380

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3cnccc23)CC1

JOO-PER-58e158bd-1
0.378

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CCNc1ccccc1CN1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-6
0.377

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O=C(CCl)N1CCN(CC2=CC3OCOC3C=C2)CC1

SAD-SAT-bc31ec01-7
0.377

View
O=C(CCl)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

DAR-DIA-fb20be43-8
0.375

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CC(=O)Nc1cc(C#N)cc(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-16
0.375

View
O=C(CCl)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

PAU-UNI-19862c28-1
0.375

View
NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)CC3)c2c1

MIH-UNI-e573136b-4
0.373

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CN(C)Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

JOK-SYG-18591e8f-1
0.373

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NS(=O)(=O)CCc1ccccc1CN1CCN(C(=O)CCl)CC1

MIH-UNI-e573136b-5
0.372

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-4
0.370

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

PAU-UNI-52c0427f-1
0.370

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CNC(=O)Cc1c(C)cccc1CN1CCN(C(=O)CCl)CC1

STE-UNK-13e151dd-1
0.370

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

BRU-LEF-ae0885ba-1
0.370

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Nc1csc(O)c1CN1CCN(C(=O)CCl)CC1

ASH-SAT-43770c7d-5
0.370

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CC(=O)N1CCCc2cccc(CN3CCN(C(=O)CCl)CC3)c2C1

TAM-UNI-d1c3dd9f-13
0.369

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COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1F

SAD-SAT-5b1897b2-5
0.368

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N#Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAT-POS-ee51dedd-1
0.368

View
N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.366

View
O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.366

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.366

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CCNc1ncc(F)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-1
0.366

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N#Cc1cnc(CCO)cc1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-35
0.366

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CC(=O)Nc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-18
0.366

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NS(=O)(=O)c1ccc2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc2c1

DAR-DIA-fb20be43-12
0.365

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(S(N)(=O)=O)c1

SAD-SAT-581007d4-4
0.364

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N#Cc1cnc(NCO)cc1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-3
0.361

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CCNc1ncc(OC)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-5
0.361

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COc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1

DAR-DIA-fb20be43-7
0.361

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CCNc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-3
0.361

View
CN(C)C(=O)c1ccc(CNS(C)(=O)=O)c(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-4
0.360

View
N#Cc1ncc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-7
0.357

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

DAR-DIA-fb20be43-6
0.357

View
O=C(CCl)N1CCN(Cc2ccc(CS(=O)(=O)F)cc2)CC1

JIA-UNI-93b03cae-1
0.356

View
CCNc1cc(CN2CCN(C(=O)CCl)CC2)c(C#N)cn1

DAV-CRI-d1e0885a-2
0.353

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Cc1nc(CN2CCN(C(=O)CCl)CC2)cs1

SAD-SAT-5b1897b2-2
0.351

View
N#Cc1ccsc1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-1
0.351

View
NS(=O)(=O)c1ccc2c(CN3CCN(C(=O)CCl)CC3)cccc2c1

DAR-DIA-fb20be43-9
0.349

View
O=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNC(=O)N2CCOCC2)CC1

STU-CHA-6cae54d3-1
0.348

View
N#Cc1ncc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-4
0.348

View
CNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)c1

MAK-UNK-849bee6c-18
0.348

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Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-41
0.346

View
Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

TAT-ENA-80bfd3e5-20
0.346

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(N)cc2C#N)c1

MAK-UNK-849bee6c-19
0.344

View
O=C(CCl)N1CCN(Cc2c(F)cccc2Cl)CC1

AHN-SAT-de2502ba-15
0.342

View
O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-af83ef51-1
0.342

View
O=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1

STU-CHA-6d5cfe2b-1
0.341

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(NCC#N)cc2C#N)c1

MAK-UNK-10dfa458-43
0.340

View
NS(=O)(=O)c1ccc2cc(CN3CCN(C(=O)CCl)CC3)ccc2c1

SEL-UNI-cd366922-7
0.337

View
N#Cc1ncc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-9
0.337

View
CS(=O)(=O)N1CCc2ccc(CN3CCN(C(=O)CCl)CC3)cc2C1

TAM-UNI-d1c3dd9f-5
0.337

View
NS(=O)(=O)Cc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

JOK-SYG-302da050-2
0.337

View
NS(=O)(=O)Cc1nc2cccc(CN3CCN(C(=O)CCl)CC3)c2[nH]1

STU-CHA-0f79177c-1
0.337

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(NC(=O)CCl)cc2C#N)c1

MAK-UNK-849bee6c-24
0.337

View
CCNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)c1

MAK-UNK-af83ef51-22
0.337

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COCCc1cc(Br)sc1CN1CCN(C(=O)CCl)CC1

JOH-UNI-27ac80fd-39
0.333

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Discussion:

Contributor: Neha Rana, Reverie Labs, Inc. - Fri, 03 Apr 2020 01:41:47 +0000