Molecule Details

JON-MCD-47e58de1-1 View Submission
O=C(CCl)N1CCN2C(CCCC2c2cccc(F)c2)C1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
O=C(CCl)N1CCN2C(CCCC2c2cccc(F)c2)C1
MW: 310.12
Fraction sp3: 0.56
HBA: 2
HBD: 0
Rotatable Bonds: 2
TPSA: 23.55
cLogP: 2.8
Covalent Warhead: ✔️
Covalent Fragment: ✗

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

JOH-UNI-0e1753c1-5

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

SIM-SYN-f15aaa3a-1

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

AAR-POS-d2a4d1df-23
0.403

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

MAR-TRE-6a44bbf2-18
0.403

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

LON-WEI-8f408cad-4
0.403

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

BEN-DND-03406596-10
0.403

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O=C(CCl)N1CCC(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-76ad4ac9-7
0.388

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O=C(CCl)N1CCCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03406596-3
0.386

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O=C(CCl)N1CCCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-76ad4ac9-14
0.386

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

DRR-IMP-38dce17f-2
0.367

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O=C(CN1CCN(C(=O)CCl)CC1)Nc1cccc(F)c1

MAR-TRE-6a44bbf2-3
0.365

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1O

MAC-MCD-4707377b-1
0.365

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

SAD-SAT-c989feaa-1
0.363

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O=C(c1cccc(F)c1)C1CCN(C(=O)CCl)CC1

BEN-DND-76ad4ac9-4
0.358

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O=C(CCl)N1Cc2ccccc2[C@H](c2cccc(F)c2)C1

DAR-DIA-caba39e3-1
0.352

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O=C(CCl)C1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-76ad4ac9-6
0.350

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

GIA-UNK-4de5abb1-4
0.341

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

GIA-UNK-7337c2f3-5
0.337

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

MAK-UNK-3f402c2b-2
0.330

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O=C(CCl)N1CCN2c3cc(F)ccc3SC2C1

SAD-SAT-bc31ec01-6
0.326

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1c1nccs1

MIK-MCD-8542a490-1
0.323

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O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)[C@H](c2ccccc2)C1

JOE-SYG-2c9a1216-1
0.323

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

IND-SYN-6c8299e8-2
0.322

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CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

TAT-ENA-80bfd3e5-43
0.314

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CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-65
0.314

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CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAK-UNK-7c9d1431-11
0.314

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O=C(CCl)N1CCCN(C(=O)c2c(F)cccc2F)CC1

BEN-DND-76ad4ac9-8
0.313

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O=C(CCl)N1CCCC(n2cc(-c3ccccc3)nn2)C1

STE-KUL-2e0d2e88-4
0.312

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C(c2cccs2)C1

DAN-LON-a5fc619e-9
0.309

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O=C(CCl)N1CCN(Cc2cccc(F)c2)C(=O)C1

BEN-DND-76ad4ac9-3
0.307

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O=C(CCl)N1CCN(c2ccccc2F)CC1

SAD-SAT-5b1897b2-10
0.304

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

DUN-NEW-f8ce3686-22
0.302

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O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)NCc3cccc(F)c3)cc2F)CC1

NIM-UNI-310206f0-54
0.302

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

KAI-MCD-cb49037b-1
0.301

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O=C(CF)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

DAN-MCD-50ec7d1f-1
0.301

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O=C(CCl)N1N=C(c2cccc(F)c2)CC1c1cccs1

UNK-UNK-2ede4078-67
0.301

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O=C(CCl)N1CCCC(n2cc(COCc3ccccc3)nn2)C1

STE-KUL-2e0d2e88-6
0.300

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

MAT-POS-162a9720-4
0.295

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Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(C)C)c1

SAD-SAT-c989feaa-8
0.295

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O=C(CCl)N1CCCC(n2cc(-c3ccc(Cl)cc3)nn2)C1

STE-KUL-2e0d2e88-5
0.295

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C(c2ccc(Cl)cc2)C1

DAN-LON-a5fc619e-6
0.295

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

DRR-IMP-dff87f5e-8
0.294

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

AHN-SAT-de2502ba-15
0.294

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1

MAK-UNK-7c9d1431-10
0.294

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

MAR-TRE-6a44bbf2-39
0.294

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

AAR-POS-d2a4d1df-33
0.294

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N#Cc1cccc(NC2CCN(C(=O)CCl)C2)c1

TAT-ENA-80bfd3e5-10
0.293

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

DRR-IMP-dff87f5e-1
0.293

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

MAR-TRE-6a44bbf2-58
0.293

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

KAY-MCD-d0fe5261-1
0.293

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)C(CNCN(C(=O)Nc2cccnc2)c2ccccc2)C1

MAC-MCD-76766525-1
0.293

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1

MAK-UNK-7c9d1431-4
0.292

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1

TAT-ENA-80bfd3e5-25
0.292

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NC(=O)C1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-1
0.292

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

DRR-IMP-db50bf6e-1
0.291

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Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-af83ef51-6
0.291

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

SAD-SAT-c989feaa-3
0.290

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O=C(Cn1cccn1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

IND-SYN-6c8299e8-7
0.290

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NC(=O)C1CCCN(C(=O)CCl)C1

SAD-SAT-65574d3f-6
0.289

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

AAR-POS-d2a4d1df-32
0.289

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

LON-WEI-8f408cad-2
0.289

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

SAD-SAT-581007d4-1
0.289

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

MAR-TRE-6a44bbf2-4
0.289

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O=C(CCl)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1

KAT-UNK-b2a0d5b1-1
0.287

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Cc1cccc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-1
0.287

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

GIA-UNK-7337c2f3-4
0.287

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COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-3c359d2a-1
0.287

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COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-176ca439-4
0.287

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NCc3cccc(F)c3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-17
0.287

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CC(=O)c1cccc(NC(=O)C2CCN(C(=O)CCl)CC2)c1

LON-WEI-120e5cf5-19
0.286

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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.286

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COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1c1cccc(F)c1

DAR-DIA-1a77c53a-16
0.286

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

DAN-LON-a5fc619e-3
0.284

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

JOH-UNI-0e1753c1-5
0.284

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O=C(CCl)N1CCN2CN(c3cc(Cl)cc(Cl)c3)CC2C1

HYO-UNK-1819783d-1
0.284

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O=C(CCl)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1

BEN-DND-03406596-8
0.284

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

GIA-UNK-20b63697-6
0.284

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CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

MAK-UNK-6435e6c2-5
0.284

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

SAD-SAT-65574d3f-9
0.284

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

DRR-IMP-38dce17f-1
0.284

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O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.284

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O=C(CCl)N1CCN(S(=O)(=O)C2CCCC2F)CC1

KAT-UNK-c8a6cb16-1
0.284

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O=C(CCl)N1CCCN(S(=O)(=O)c2cc(F)ccc2F)CC1

BEN-DND-76ad4ac9-10
0.283

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NC(=O)C1CCCN1c1ccccc1N1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-3
0.283

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O=C(CCl)N1CCCN(S(=O)(=O)c2cc(F)ccc2F)CC1

BEN-DND-03406596-6
0.283

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CC1CN(C(=O)CCl)CCN1C(F)(F)c1cccc(Cl)c1

MED-COV-4280ac29-38
0.283

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

AAR-POS-d2a4d1df-34
0.282

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

DRR-IMP-dff87f5e-5
0.282

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

MAR-TRE-6a44bbf2-8
0.282

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Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(N)=O)c1

STU-CHA-0be58c98-1
0.281

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

SAL-INS-1c7a5a55-11
0.281

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O=C(CCl)N1CCN(c2c(F)cc(-c3ccncc3)cc2F)CC1

NIM-UNI-310206f0-1
0.281

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O=C(CCl)N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1

BEN-DND-76ad4ac9-12
0.281

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O=C(CCl)N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1

BEN-DND-03406596-2
0.281

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

MAK-UNK-6ca90168-15
0.280

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.280

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

SAD-SAT-5b1897b2-4
0.280

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
0.280

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

TAT-ENA-80bfd3e5-13
0.280

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

NIL-NON-a189c016-1
0.279

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1

ABB-MCD-f8003a30-1
0.279

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

MAT-POS-162a9720-2
0.279

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Discussion:

Contributor: Jonah Ruskin, McDaniel College - Fri, 23 Apr 2021 07:06:33 +0000