Molecule Details

JOO-IND-3132366c-1 View Submission
O=C(CCl)N1CCN([C@@H](c2cccc3ccccc23)N2CCCOCC2)CC1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
O=C(CCl)N1CCN([C@@H](c2cccc3ccccc23)N2CCCOCC2)CC1
MW: 401.938
Fraction sp3: 0.5
HBA: 4
HBD: 0
Rotatable Bonds: 4
TPSA: 36.02
cLogP: 2.9437
Covalent Warhead: ✔️
Covalent Fragment: ✔️

non_ring_acetal

Methylendiamines (1)

acyclic N-C-N

N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31

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Cc1cccc(C(N2CCCOCC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-6
0.523

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O=C(CCl)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-1
0.398

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.372

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.372

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1

DRR-IMP-db50bf6e-4
0.368

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O=C(CCl)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

SEL-UNI-cd366922-5
0.360

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CC(NC(=O)CCl)c1cccc2ccccc12

AAR-POS-d2a4d1df-39
0.354

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O=C(CCl)N1CCN(C(c2ccc(Br)s2)c2cc(Cl)cc3ccccc23)CC1

PAU-WEI-3e86dfd8-1
0.354

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cc3cccc4ccccc34)cc2)CC1

MED-COV-4280ac29-5
0.347

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccc2ccccc12

STE-KUL-2e0d2e88-2
0.344

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

DAR-DIA-fb20be43-2
0.341

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2)CC1

SIM-SYN-f15aaa3a-1
0.338

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O=C(CCl)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-4
0.337

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O=C(CCl)N1CCN(C(=O)c2ccc3ccccc3c2)CC1

DRR-IMP-db50bf6e-2
0.337

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc3ccccc3c2)CC1

GIA-UNK-7337c2f3-15
0.330

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O=C(CCl)N1CCN(Cc2scc3ccccc23)CC1

PAU-UNI-b2b6b158-1
0.330

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCOCC2)CC1

GIA-UNK-20b63697-2
0.330

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O=C(CCl)N1CCN(C(c2cccc(Cl)c2)n2ccc3ccccc32)CC1

DAR-DIA-3e9bbd81-15
0.327

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

DAR-DIA-fb20be43-7
0.326

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2F)CC1

GIA-UNK-7337c2f3-6
0.326

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cc3cccc4ccccc34)s2)CC1

MAK-UNK-e05327b2-8
0.324

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

DAR-DIA-fb20be43-8
0.323

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

PAU-UNI-19862c28-1
0.323

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Cc1cccc(C(N2CCC(O)CC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-7
0.319

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Cc1ccccc1C(c1ccccc1)N1CCN(C(=O)CCl)CC1

GIA-UNK-7337c2f3-9
0.319

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O=C(CCl)N1CCN(Cc2cccc(CNC(=O)N3CCOCC3)c2)CC1

TAM-UNI-d1c3dd9f-12
0.316

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N#Cc1cccc(C(N2CCN(C(=O)CCl)CC2)n2ccc3ccccc32)c1

DAR-DIA-3e9bbd81-16
0.314

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

MAK-UNK-c74072e5-2
0.314

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2Cl)CC1

GIA-UNK-7337c2f3-3
0.311

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O=C(CCl)N1CCN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)CC1

GIA-UNK-4de5abb1-1
0.311

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O=C(CCl)N1CCOCC1

MAK-UNK-f983951f-21
0.310

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

DAR-DIA-fb20be43-6
0.309

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NC(=O)C1CCC(CC(NC(=O)CCl)c2cccc3ccccc23)C1c1ccsc1

NIR-THE-99f25457-1
0.309

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NC(=O)C1CCC(CC(NC(=O)CCl)c2cccc3ccccc23)C1c1ccccc1

MED-COV-4280ac29-9
0.308

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O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

MAR-TRE-6a44bbf2-61
0.305

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O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

AAR-POS-d2a4d1df-29
0.305

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1

GIA-UNK-7337c2f3-12
0.304

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1

GIA-UNK-7337c2f3-1
0.303

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

MED-COV-4280ac29-6
0.302

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N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-92
0.302

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Cc1ccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)cc1

GIA-UNK-7337c2f3-7
0.300

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1

GIA-UNK-7337c2f3-4
0.300

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O=C(CCl)N1CCN(C(c2ccccc2)C(CO)CO)CC1

GIA-UNK-20b63697-7
0.299

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1

GIA-UNK-20b63697-6
0.297

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(-c3ccccc3)cc2)CC1

GIA-UNK-7337c2f3-10
0.297

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O=C(CCl)N1CCN(C(=O)c2ccccc2)CC1

MAK-UNK-987948f6-2
0.296

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O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.294

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O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.294

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

MAK-UNK-6ca90168-15
0.294

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N#Cc1ccccc1C(Cl)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-8
0.293

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1

DAR-DIA-3e9bbd81-12
0.293

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1

GIA-UNK-7337c2f3-2
0.293

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

MAK-UNK-af83ef51-2
0.292

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N#Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1

DAR-DIA-3e9bbd81-11
0.292

View
O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1

GIA-UNK-7337c2f3-13
0.292

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CC(=O)NCCc1c[nH]c2c(C(c3ccccc3)N3CCN(C(=O)CCl)CC3)cccc12

MED-COV-4280ac29-21
0.291

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

DRR-IMP-dff87f5e-2
0.290

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

MAK-UNK-7c9d1431-3
0.290

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(F)c2)CC1

GIA-UNK-7337c2f3-5
0.290

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Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1

GIA-UNK-7337c2f3-8
0.290

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CC(C(=O)N1CCN(C(=O)CCl)CC1)c1ccccc1C#N

MAK-UNK-6ca90168-7
0.290

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O=C(CCl)N1CCN(C(=O)c2ccc(F)cc2)CC1

DRR-IMP-db50bf6e-1
0.289

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

MED-COV-4280ac29-29
0.289

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O=C(CCl)N1CCN(C(c2ccccc2)C(CCO)CCO)CC1

GIA-UNK-20b63697-1
0.289

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

JOK-SYG-18591e8f-1
0.289

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-d2e6fa14-1
0.287

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-6423ea73-1
0.287

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

AAR-POS-d2a4d1df-24
0.287

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O=C(CCl)N1CCN(C(=O)c2cccs2)CC1

AAR-POS-0daf6b7e-16
0.286

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

MAK-UNK-10dfa458-39
0.286

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

MAT-POS-ee51dedd-1
0.286

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O=C1CC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CCN1

GIA-UNK-20b63697-9
0.286

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

JOH-UNI-27ac80fd-25
0.286

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O=C(CCl)N1CCC(c2nc(-c3cccnc3)nc3ccccc23)CC1

WAR-XCH-b0339bbe-19
0.283

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

MIH-UNI-e573136b-4
0.283

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O=C(CCl)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1

DRR-IMP-dff87f5e-4
0.282

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1

AHN-SAT-de2502ba-7
0.282

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

DRR-IMP-38dce17f-1
0.282

View
O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(-c3ccccc3)c2)CC1

GIA-UNK-7337c2f3-11
0.281

View
O=C(CCl)N1CCN(C(c2cccc(F)c2)c2cc(Cl)cc(Cl)c2)CC1

GIA-UNK-4de5abb1-4
0.281

View
COc1ccc(C(c2cc(Cl)cc(Cl)c2)N2CCN(C(=O)CCl)CC2)cc1

GIA-UNK-4de5abb1-5
0.281

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

AAR-POS-d2a4d1df-34
0.281

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

DRR-IMP-dff87f5e-5
0.281

View
COc1ccc([C@@H](C#N)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-77
0.281

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

MAR-TRE-6a44bbf2-8
0.281

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

DRR-IMP-38dce17f-3
0.280

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

MAK-UNK-7c9d1431-24
0.280

View
CC(NC(=O)CCl)c1ccccc1CNC(=O)N1CCOCC1

TAM-UNI-d1c3dd9f-21
0.280

View
CS(=O)(=O)NCC(c1ccccc1)N1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-2
0.280

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O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.279

View
O=C(CCl)N1CCN([C@@H](c2cccc(O)c2)c2ccncn2)CC1

NEH-REV-107bcf72-2
0.277

View
O=C(CCl)N1CCN(C(=O)c2ccc(Cl)cc2)CC1

DRR-IMP-db50bf6e-3
0.277

View
O=C(CCl)N1CCN([C@H](c2ccc(Cl)cc2)c2cccc(Cl)c2)CC1

MED-COV-4280ac29-18
0.277

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

AHN-SAT-de2502ba-1
0.277

View
CC1CN(C(=O)CCl)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-8
0.277

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

MED-COV-4280ac29-15
0.276

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

HYO-UNK-49a60884-1
0.276

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

JOH-UNI-0e1753c1-3
0.276

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CC(=O)NCCc1c[nH]c2c(C(CCc3ccccc3)N3CCN(C(=O)CCl)CC3)cccc12

PAU-WEI-b9b69149-7
0.276

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

AAR-POS-d2a4d1df-35
0.276

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Discussion:

Contributor: Joost Uitdehaag, industry - Sun, 29 Mar 2020 13:36:01 +0000