Molecule Details

JOH-UNI-27ac80fd-29 View Submission
CC1CN(Cc2ccc(Br)s2)CCN1C(=O)CCl
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
CC1CN(Cc2ccc(Br)s2)CCN1C(=O)CCl
MW: 351.697
Fraction sp3: 0.58
HBA: 3
HBD: 0
Rotatable Bonds: 3
TPSA: 23.55
cLogP: 2.7821
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Filter9_metal

aryl bromide

N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19

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

JOH-UNI-27ac80fd-23

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

JOH-UNI-27ac80fd-23
0.524

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

AAR-POS-0daf6b7e-12
0.524

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CC1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

MED-COV-4280ac29-13
0.507

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CC1CN(C(=O)CCl)CCN1Cc1ccc(Br)s1

JOH-UNI-27ac80fd-28
0.486

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O=C(CCl)N1CC2CC1CN2Cc1ccc(Br)s1

MAK-UNK-3f402c2b-21
0.451

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

JOH-UNI-27ac80fd-24
0.433

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N#CN1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-27
0.400

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O=C(CCl)N1CCN(Cc2ccc(Cl)s2)C[C@@H]1Cc1ccc(O)cc1

SEA-TRI-8252c13b-1
0.395

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)C(c2ccccc2)C1

SAL-INS-1c7a5a55-11
0.395

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C[C@@H]1CN(Cc2cccc3cc([C@H]4C[C@@H]4N)c(N4CCN(C)CC4)nc23)CCN1C(=O)CCl

BOG-INS-01af3fef-1
0.388

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C[C@@H]1CN(C2CNc3cc(F)ccc32)CCN1C(=O)CCl

CHR-MCD-2f2b3cc8-1
0.373

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)C(c2cnc[nH]2)C1

SAL-INS-1c7a5a55-12
0.372

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CC1CN(C(=O)CCl)CCN1C(F)(F)c1ccc(Br)s1

JOH-UNI-27ac80fd-35
0.354

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CC(C)[C@@H]1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

DAN-LON-a5fc619e-4
0.350

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

AAR-POS-0daf6b7e-2
0.338

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccccc1

DAN-LON-a5fc619e-10
0.325

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O=C(CCl)N1CCN(Cc2cc(O)ccc2O)C[C@@H]1O

NEH-REV-107bcf72-4
0.325

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1c1ccccc1

DAN-LON-a5fc619e-5
0.318

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.312

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O=C(CCl)N1CCN(C(=O)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-25
0.310

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O=C(CCl)N1CC2CC1CN2Cc1ccc(Cl)s1

MAK-UNK-3f402c2b-16
0.308

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O=C(CCl)N1CCN(Cc2cccs2)CC1C1CCCNC1Cl

DAV-CRI-0207e898-1
0.308

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CC1CN(C(=O)CCl)C(C)O1

SAD-SAT-d8079f6f-1
0.306

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O=C(CCl)N1CCN(C(F)(F)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-30
0.303

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O=C(CCl)N1CCN(C2(c3ccc(Br)s3)CCO2)CC1

JOH-UNI-27ac80fd-33
0.295

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1

NIM-UNI-05f93fcc-1
0.293

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

JOH-UNI-27ac80fd-38
0.293

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O=C(CCl)N1CCN(C2(c3ccc(Br)s3)CC2)CC1

JOH-UNI-27ac80fd-32
0.289

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O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.284

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O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.284

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccc(O)cc1

MED-COV-4280ac29-2
0.281

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Cc1cccc(N(c2ccc(Br)s2)C2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-10
0.281

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CC1CN(CN2CCCOCC2)CCN1C(=O)CF

JOH-UNI-27ac80fd-9
0.280

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

MAR-LAB-ca4662a6-2
0.280

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

MED-COV-4280ac29-25
0.279

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O=C(CCl)N1CCN(Cc2ncc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-8
0.279

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cccnc1

MIH-UNI-e573136b-2
0.278

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

SAD-SAT-c989feaa-4
0.277

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

MAK-UNK-3f402c2b-4
0.273

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

MAK-UNK-3f402c2b-7
0.273

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NS(=O)(=O)CCc1cccc2sc(C3CC4CC3N(C(=O)CCl)C4)nc12

MAK-UNK-10799360-13
0.273

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

MAK-UNK-3f402c2b-25
0.269

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O=C(CCl)N1CC2CC1CN2Cc1ncc(Cc2ccccc2)s1

MAK-UNK-ec98eaf6-2
0.269

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.268

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.268

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O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.267

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O=C(CCl)Nc1nc(=O)n(Cc2ccc(Br)s2)cc1-c1cccnc1

NIM-UNI-7ba87d62-5
0.266

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O=C(CCl)N1CCN(Cc2ccc(-c3cccn3S(=O)(=O)c3ccccc3)s2)CC1

MAK-UNK-c74072e5-1
0.265

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

JOH-UNI-27ac80fd-39
0.264

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NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)C(c4cccnc4)C3)c2c1

NIM-UNI-363644a0-1
0.264

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O=Cc1cc(-c2ccc(CN3CCN(C(=O)CCl)CC3)s2)ccc1[N+](=O)[O-]

MAK-UNK-c74072e5-10
0.260

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.260

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CC(=O)N1CCN(Cc2cccs2)CC1C1C(O)CCCN1Cc1ccccc1

MAK-UNK-b1d4dcd7-10
0.260

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.260

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C=CC(=O)N1CCN(Cc2ccc(CC)s2)CC1

SAD-SAT-b55127ae-10
0.260

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

MAK-UNK-7c9d1431-14
0.259

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O=C(CCl)N1CC2CC1CN2Cc1cccs1

MAK-UNK-3f402c2b-26
0.259

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Cc1ccc(S(=O)(=O)NC2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-df1a028e-5
0.259

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O=C(CCl)N1CC2CC1CN2Cc1cnc(Cc2ccccc2)s1

MAK-UNK-ec98eaf6-11
0.258

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

SAD-SAT-5b1897b2-2
0.256

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Cc1ccc(C(=O)N2CCN(C(=O)CCl)C(CC(=N)N)C2)cc1

SEL-UNI-cd366922-1
0.256

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O=C(CCl)N1CCN(Cc2ccc(-c3ccc4ccccc4c3CBr)s2)CC1

MAK-UNK-c74072e5-2
0.255

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.254

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.253

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.253

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.253

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N#CC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-9
0.253

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

MAK-UNK-3f402c2b-24
0.253

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

MAK-UNK-ec98eaf6-45
0.253

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O=C(Nc1c[nH]c2ccc(Br)cc12)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-15
0.253

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O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1

SAD-SAT-f2e2579e-9
0.253

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CCNc1ncc(C#N)cc1C(c1ccc(Br)s1)N1CCN(C(=O)CCl)CC1

PAU-WEI-f734c343-3
0.250

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O=C(CCl)N1CCOC(c2ccc(F)cc2)C1

AAR-POS-d2a4d1df-33
0.250

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

SAD-SAT-581007d4-9
0.250

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

MAK-UNK-6ca90168-14
0.250

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O=C(CCl)N1CCO[C@@H](c2ccc(F)cc2)C1

MAR-TRE-6a44bbf2-39
0.250

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

AHN-SAT-de2502ba-15
0.250

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

DRR-IMP-38dce17f-7
0.250

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1Cc1cccnc1

MIH-UNI-e573136b-3
0.248

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O=C(CCl)N1CC2CC(c3nc4ccccc4s3)C1C2

MAK-UNK-3f402c2b-8
0.247

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CNC(=O)C(CCN1CCN(C(=O)CCl)CC1)Nc1ccsc1

MAK-UNK-e4a48a85-2
0.247

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O=C(CCl)N1CCN(C(c2cccc(Cl)c2)c2ccc(Br)s2)CC1

PAU-WEI-3e86dfd8-2
0.247

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O=C(CCl)N1CC2CC1C(c1ccc(F)cc1)O2

MAK-UNK-3f402c2b-10
0.247

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O=C(CCl)N1CC2CC1CN2Cc1ccsc1

MAK-UNK-3f402c2b-22
0.247

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

HYO-UNK-49a60884-1
0.247

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

JOH-UNI-0e1753c1-3
0.247

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

AAR-POS-d2a4d1df-35
0.247

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

MED-COV-4280ac29-15
0.247

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

MAK-UNK-7c9d1431-29
0.247

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CCC1OCCN1C(=O)CCl

SAD-SAT-d8079f6f-2
0.246

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CC(C)C[C@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

JOH-UNI-0e1753c1-5
0.244

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-3
0.244

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CC(C)(C)c1ccc(CNC(=O)C2CCN(C(=O)CCl)CC2)s1

SAD-SAT-29425be4-14
0.244

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NS(=O)(=O)c1ccc(N2CCC(NCc3ccc(Br)s3)CC2)cc1

WAR-XCH-b6889685-44
0.244

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

SAD-SAT-5b1897b2-5
0.244

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

MAK-UNK-3f402c2b-5
0.244

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CS(=O)(=O)N1CCN(C(=O)CCl)CC1c1ccccc1

DUN-NEW-f8ce3686-22
0.244

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

AAR-POS-d2a4d1df-24
0.244

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O=C(CCl)N1CCC(C(=O)N2CCN(Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)CC1

SAD-SAT-9a6c5cf3-3
0.243

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O=C(CCl)N1CCN(Cc2cnc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-21
0.242

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Discussion:

Contributor: John SPENCER, University of Sussex - Thu, 02 Apr 2020 16:14:14 +0000