Molecule Details

SWA-SYN-d2e6fa14-1 View Submission
O=C(CCl)N1CCN(C(=O)Nc2ccccc2O)CC1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
O=C(CCl)N1CCN(C(=O)Nc2ccccc2O)CC1
MW: 297.742
Fraction sp3: 0.38
HBA: 3
HBD: 2
Rotatable Bonds: 2
TPSA: 72.88
cLogP: 1.3071
Covalent Warhead: ✔️
Covalent Fragment: ✗

catechol

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

AAR-POS-d2a4d1df-4

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

SWA-SYN-6423ea73-1
1.000

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O=C(Cn1cccn1)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-6423ea73-3
0.613

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O=C(Cn1cccn1)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-d2e6fa14-3
0.613

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

AHN-SAT-de2502ba-7
0.554

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O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-6
0.541

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O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-15
0.541

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

SWA-SYN-6423ea73-2
0.516

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

SWA-SYN-d2e6fa14-2
0.516

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

VIK-SYN-bf9c9ac8-2
0.444

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

MAK-UNK-704ed37c-12
0.442

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

VIK-SYN-9a3d118a-1
0.436

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O=C(Nc1ccccc1O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-19
0.435

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

SAD-SAT-1b030f84-9
0.422

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

MAK-UNK-704ed37c-11
0.420

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

MAK-UNK-987948f6-2
0.407

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N#Cc1ccc(CNC(=O)N2CCN(C(=O)CCl)CC2)cc1

SWA-SYN-d2e6fa14-7
0.403

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N#Cc1ccc(CNC(=O)N2CCN(C(=O)CCl)CC2)cc1

SWA-SYN-6423ea73-7
0.403

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CCc1ccccc1NC(=O)CN1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-27
0.400

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

SIM-SYN-f15aaa3a-1
0.393

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

AAR-POS-0daf6b7e-16
0.387

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O=C(CCl)N1CCN(c2ccccc2F)CC1

SAD-SAT-5b1897b2-10
0.387

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CCNc1ccccc1CN1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-6
0.386

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.383

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.383

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Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-10
0.381

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

DRR-IMP-dff87f5e-5
0.373

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

MAR-TRE-6a44bbf2-8
0.373

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

AAR-POS-d2a4d1df-34
0.373

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

AAR-POS-0daf6b7e-21
0.373

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O=C(Nc1ccccc1Br)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-16
0.371

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

GIA-UNK-20b63697-6
0.371

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

AAR-POS-d2a4d1df-29
0.371

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

MAR-TRE-6a44bbf2-61
0.371

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

DRR-IMP-db50bf6e-2
0.368

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

DAR-DIA-3e9bbd81-12
0.366

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

GIA-UNK-7337c2f3-2
0.366

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

JOH-UNI-27ac80fd-25
0.365

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O=C(Nc1ccccc1C1COC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-3d7e3904-3
0.365

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

AHN-SAT-de2502ba-14
0.364

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

SAD-SAT-65574d3f-1
0.364

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

MAR-TRE-6a44bbf2-92
0.364

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

MAK-UNK-6ca90168-4
0.364

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

MED-COV-4280ac29-6
0.364

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

GIA-UNK-20b63697-1
0.362

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1ccccc1

STE-KUL-2e0d2e88-1
0.362

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

GIA-UNK-7337c2f3-5
0.361

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

GIA-UNK-7337c2f3-8
0.361

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

MAK-UNK-7c9d1431-9
0.359

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O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.359

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

MAR-TRE-6a44bbf2-21
0.359

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

SAD-SAT-65574d3f-9
0.359

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O=C(CCl)N1CCN(CCCc2ccccc2)CC1

MAK-UNK-15efde89-1
0.358

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N#Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-9
0.358

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

GIA-UNK-20b63697-7
0.358

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

SAD-SAT-1b030f84-8
0.357

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O=C(CCl)N1CCN(C(=O)n2cccc2)CC1

MAK-UNK-52a1ef4b-1
0.356

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

GIA-UNK-7337c2f3-15
0.355

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

DRR-IMP-db50bf6e-3
0.355

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

MAT-POS-162a9720-4
0.355

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O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.354

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N#Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-987948f6-3
0.354

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.354

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

SAD-SAT-5b1897b2-4
0.354

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O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.354

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

MAK-UNK-6ca90168-15
0.354

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Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1C

ASH-SAT-43770c7d-10
0.354

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

MAK-UNK-7c9d1431-27
0.353

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

GIA-UNK-7337c2f3-6
0.352

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

DRR-IMP-db50bf6e-1
0.349

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

AAR-POS-d2a4d1df-25
0.349

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O=C(CCl)N1CCN(C(=O)c2ccsc2)CC1

MAK-UNK-6ca90168-20
0.349

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O=C(CCl)N1CCN(C(=O)c2ccoc2)CC1

SAD-SAT-3a925b8b-5
0.349

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.349

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

AHN-SAT-de2502ba-8
0.349

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

LON-WEI-8f408cad-3
0.348

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

AAR-POS-d2a4d1df-22
0.348

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

MAR-TRE-6a44bbf2-52
0.348

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

MAK-UNK-af83ef51-2
0.348

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

SEL-UNI-cd366922-2
0.347

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O=C(Nc1ccccc1N1CCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-3d7e3904-2
0.347

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

GIA-UNK-7337c2f3-11
0.347

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

MAK-UNK-987948f6-5
0.345

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

MAK-UNK-6ca90168-16
0.345

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O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAR-TRE-6a44bbf2-4
0.343

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

MAK-UNK-7c9d1431-12
0.343

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

MAK-UNK-7c9d1431-23
0.343

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O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

AAR-POS-d2a4d1df-32
0.343

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.343

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

MAR-TRE-6a44bbf2-28
0.343

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O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

LON-WEI-8f408cad-2
0.343

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

AAR-POS-d2a4d1df-24
0.343

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

MAK-UNK-6ca90168-1
0.343

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

MAK-UNK-6ca90168-3
0.343

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

GIA-UNK-7337c2f3-1
0.343

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

MAK-UNK-6ca90168-6
0.343

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

MAK-UNK-6ca90168-5
0.343

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

MAK-UNK-7c9d1431-3
0.342

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

AHN-SAT-de2502ba-1
0.342

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

DRR-IMP-dff87f5e-2
0.342

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

MED-COV-4280ac29-18
0.342

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Discussion:

Contributor: Swarnendu Sasmal, Syngenta - Tue, 21 Apr 2020 05:40:33 +0000