Molecule Details

DAV-CRI-0207e898-1 View Submission
O=C(CCl)N1CCN(Cc2cccs2)CC1C1CCCNC1Cl
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
O=C(CCl)N1CCN(Cc2cccs2)CC1C1CCCNC1Cl
MW: 376.353
Fraction sp3: 0.69
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 35.58
cLogP: 2.5642
Covalent Warhead: ✔️
Covalent Fragment: ✔️

alpha_halo_amine

alpha_halo_heteroatom

secondary_halide_sulfate

Filter52_NC_haloamine

N-C-Hal or cyano methyl

Alkyl Halide

O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20

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O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.429

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O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.429

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

MAK-UNK-b1d4dcd7-10
0.410

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O=C(CCl)N1CC2CC1CN2Cc1cccs1

MAK-UNK-3f402c2b-26
0.360

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CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.359

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C=CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-2
0.358

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O=C(C1C(O)CCCN1Cc1ccccc1)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-5
0.350

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O=C1C(c2ccccc2)N2CCCC(O)C2C2CN(Cc3cccs3)CCN12

MAK-UNK-b1d4dcd7-11
0.340

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N#CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-21
0.337

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

DAN-LON-a5fc619e-4
0.337

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O=C(CC1C(O)CCCN1Cc1ccccc1)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-4
0.330

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C=CC(=O)NC1CCN(Cc2cccs2)CC1

SAD-SAT-1f400d17-8
0.315

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CC1CN(Cc2ccc(Br)s2)CCN1C(=O)CCl

JOH-UNI-27ac80fd-29
0.308

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

MED-COV-4280ac29-13
0.308

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CC(=O)N1CCN(Cc2cccs2)C(C2C(O)CCCN2Cc2ccccc2)C1

MAK-UNK-b1d4dcd7-9
0.296

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CC1C(O)CCCN1C(C(=O)N1CCN(Cc2cccs2)CC1)c1ccccc1

MAK-UNK-b1d4dcd7-7
0.292

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

DAN-LON-a5fc619e-10
0.289

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O=C(c1ccc[nH]1)N1CC2CCCN(C(=O)CCl)C2C1

TIM-UNK-6bd61028-1
0.289

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

DAN-LON-a5fc619e-5
0.283

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O=C(CCl)N1CCC(S(=O)(=O)c2cccs2)CC1

MAK-UNK-987948f6-15
0.281

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

MAK-UNK-3f402c2b-25
0.281

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O=C(CCl)N1CCCC2CCCCC21

MAK-UNK-f983951f-12
0.280

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

DAN-LON-a5fc619e-9
0.280

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

SEA-TRI-8252c13b-1
0.280

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

MAK-UNK-987948f6-9
0.280

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O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3cccs3)CC2)CC1

SAD-SAT-f2e2579e-8
0.279

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O=C(CC(=O)N1CCN(Cc2cccs2)CC1)Nc1ccc(Oc2ncccn2)cc1

MAK-UNK-b1d4dcd7-2
0.278

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

MED-COV-4280ac29-2
0.277

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CC(=O)N1CCN(C(C(=O)N2CCN(Cc3cccs3)CC2)c2ccsc2)CC1

MAK-UNK-902cc841-1
0.272

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O=C(Nc1ccc(Oc2ncccn2)cc1)C(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-3
0.271

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1cccs1

MAK-UNK-3f402c2b-1
0.266

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O=C(CCl)N1CCCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-76ad4ac9-13
0.266

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O=C(CCl)N1CCCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03406596-5
0.266

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N#CCC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-8
0.265

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

MAK-UNK-ec98eaf6-45
0.265

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

AAR-POS-0daf6b7e-2
0.264

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

MED-COV-4280ac29-25
0.263

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

MED-COV-4280ac29-8
0.263

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O=C(CCl)N1CCN(Cc2nc(-c3cccs3)no2)CC1

NAU-LAT-64f4b287-3
0.263

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

AAR-POS-0daf6b7e-12
0.261

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

JOH-UNI-0e1753c1-3
0.261

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

MAR-TRE-6a44bbf2-52
0.261

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

AAR-POS-d2a4d1df-35
0.261

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

LON-WEI-8f408cad-3
0.261

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

JOH-UNI-27ac80fd-23
0.261

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

HYO-UNK-49a60884-1
0.261

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

MED-COV-4280ac29-15
0.261

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

AAR-POS-d2a4d1df-22
0.261

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

NEH-REV-107bcf72-4
0.260

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1Cc1cccnc1

MIH-UNI-e573136b-3
0.259

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O=C(CCl)C1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-76ad4ac9-1
0.258

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O=C(N[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-10
0.257

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

AAR-POS-0daf6b7e-16
0.256

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Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-41
0.255

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Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

TAT-ENA-80bfd3e5-20
0.255

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.250

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.250

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O=C(C(Nc1nc2ccccc2[nH]1)c1ccccc1O)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-1
0.250

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CC1(C)CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-2
0.250

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O=C1NCCCc2cccc(CN3CCN(C(=O)CCl)CC3)c21

TAM-UNI-d1c3dd9f-15
0.250

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cnc2[nH]cccc1-2

MIH-UNI-e573136b-1
0.248

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC(c2cc(O)ccc2O)C1

AVI-UNI-70b60925-1
0.248

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O=C(CCl)N1CC2CC1CN2Cc1nc(-c2cccs2)no1

MAK-UNK-5d2caa6f-7
0.248

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

SAD-SAT-c989feaa-5
0.248

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

GIA-UNK-20b63697-9
0.248

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O=C(CCl)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-11
0.247

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

JOK-SYG-18591e8f-1
0.247

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.247

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NC1CCCCC1

MAR-TRE-f6f5f473-15
0.246

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

DAN-LON-a5fc619e-3
0.245

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

JOH-UNI-0e1753c1-5
0.245

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O=C(Cc1cccs1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-1
0.244

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
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(S(=O)(=O)c2ccc(CN3CCN(S(=O)(=O)c4cccc5cc(CCc6ccc(Cl)s6)c(Cc6cccs6)cc45)CC3)s2)CC1

MAK-UNK-e05327b2-1
0.243

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O=C(CCl)N1CC2CC1CN2Cc1cccc(Cl)c1

DAN-LON-a5fc619e-8
0.242

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

MAK-UNK-3f402c2b-7
0.242

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cccnc1

MIH-UNI-e573136b-2
0.241

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

MAK-UNK-c74072e5-1
0.241

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O=C(CCl)N1CC[C@H](C(=O)N2CCCCC2)[C@@H](CCc2ccccc2)C1

PAU-WEI-c6d65c11-1
0.240

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NC(=O)C1C2CC(CN2C(=O)CCl)N1Cc1cccc(Cl)c1

MAK-UNK-ec98eaf6-44
0.240

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.239

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.239

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.239

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

MAK-UNK-176ca439-4
0.239

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

MAK-UNK-3c359d2a-1
0.239

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NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-9
0.238

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NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-2
0.238

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

SAD-SAT-c989feaa-3
0.238

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

DAN-LON-a5fc619e-1
0.237

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CC(=O)N1CCN(Cc2cccs2)C2CC(=O)N(c3cnccc3C)C21

DOU-UNK-b5326f8f-8
0.237

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O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.236

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

MAK-UNK-6ca90168-14
0.236

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

DRR-IMP-38dce17f-7
0.236

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

MAK-UNK-e4a48a85-2
0.235

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-04c86cea-23
0.235

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

MAC-MCD-4707377b-1
0.235

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

SAD-SAT-c989feaa-4
0.235

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

GIA-UNK-20b63697-2
0.235

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCNCC2)CC1

GIA-UNK-20b63697-4
0.235

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Discussion:

Contributor: David Briggs, Crick Institute - Thu, 26 Mar 2020 09:51:41 +0000