Molecule Details

JON-UIO-066ce08b-5 View Submission
CC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1
Molecular Properties
SMILES:
CC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1
MW: 301.795
Fraction sp3: 0.46
HBA: 3
HBD: 0
Rotatable Bonds: 2
TPSA: 54.45
cLogP: 2.1246
Covalent Warhead: ✗
Covalent Fragment: ✔️

Activated haloaromatics

Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-41

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

LON-WEI-8f408cad-3

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CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10

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

AAR-POS-d2a4d1df-34

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

MAK-UNK-7c9d1431-12
0.375

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.339

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CSc1cccc(/C(Cl)=C/C2CCN(C(C)=O)CC2)c1SC

JON-UNI-bb9dc649-19
0.338

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

MAK-UNK-987948f6-15
0.324

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CC(=O)N1CCC(S(=O)(=O)NC(=O)c2cncnc2)CC1

MAR-TRE-be9ff7d2-88
0.319

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CSc1cccc(/C(F)=C/C2CCN(C(C)=O)CC2)c1SC

JON-UNI-bb9dc649-2
0.315

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

BEN-DND-76ad4ac9-7
0.314

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CS(=O)(=O)c1ccccc1C(=O)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-12
0.311

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N#Cc1nc(N)ncc1S(=O)(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-9
0.308

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O=C(CCl)N1CCC(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-d4768348-6
0.304

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CC(=O)N1CCN(C(=O)C(F)c2ncccc2Cl)CC1

JON-UIO-066ce08b-4
0.300

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CC(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1

AAR-POS-fca48359-5
0.300

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-8
0.293

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COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-6
0.292

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CC(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-6
0.288

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

MAR-TRE-6a44bbf2-30
0.288

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

AHN-SAT-de2502ba-2
0.288

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CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-4c6b313a-1
0.286

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CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-6435e6c2-10
0.286

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CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-6435e6c2-11
0.286

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O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-7
0.286

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

WIL-LEE-23e8b574-5
0.286

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1

SAD-SAT-9a6c5cf3-10
0.284

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CSc1cccc(/C(F)=C(/C)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-15
0.284

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CC(C)(C)C(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-12
0.284

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C=CS(=O)(=O)NC1CCN(C(C)=O)CC1

DAV-IMP-59dd6621-21
0.283

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CC(=O)N1CCN(S(=O)(=O)c2cccc(-c3ccccc3)c2)CC1

ANT-OPE-7824651a-2
0.282

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CC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-16
0.281

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CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAK-UNK-6435e6c2-6
0.277

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CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-6435e6c2-1
0.277

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CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.277

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-6
0.276

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1

SAD-SAT-f2e2579e-6
0.274

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CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-2
0.273

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CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

WIL-LEE-23e8b574-1
0.273

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CC(=O)N1CCC(C(F)C(C#N)c2cccc(F)c2S(N)(=O)=O)CC1

JON-UIO-066ce08b-6
0.272

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COc1ccnc(/C(F)=C(/C2CCN(C(C)=O)CC2)S(N)(=O)=O)c1OC

JON-UNI-bb9dc649-5
0.272

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)CCl)CC2)CC1

SAD-SAT-f2e2579e-4
0.271

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1

MAR-TRE-3e4e6814-54
0.271

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COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-8
0.270

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O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1

MAT-POS-590ac91e-68
0.270

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COc1c(SC)cccc1/C(F)=C/C1CCN(C(C)=O)CC1

JON-UNI-bb9dc649-3
0.269

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

MAK-UNK-6435e6c2-5
0.269

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

MAR-TRE-6a44bbf2-8
0.268

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

AAR-POS-d2a4d1df-34
0.268

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

DRR-IMP-dff87f5e-5
0.268

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-a533afbc-6
0.266

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-12211982-6
0.266

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O=C(S)C1CCN(S(=O)(=O)c2ccccc2)CC1

GIA-UNK-5ec6c2b8-4
0.266

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CC(=O)N1CCN(C(=O)C(F)c2ccccn2)CC1

JON-UIO-066ce08b-1
0.265

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O=C(CCl)N1CCC(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-11
0.265

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-12
0.263

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

SAD-SAT-65574d3f-8
0.263

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-20
0.263

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CS(=O)(=O)N(CCc1ccccc1)CC1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-25
0.263

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C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1

SAD-SAT-2ceae68f-4
0.259

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O=S(=O)(F)c1ccccc1S(=O)(=O)N1CCCC1

SAD-SAT-2fd372d1-5
0.258

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CC(=O)N1CCN(Cc2ccc(CCS(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-4
0.257

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O=C(SCF)C1CCN(C(=O)c2ccccc2F)CC1

GIA-UNK-995df016-14
0.257

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CC(=O)N1CCN(C(=O)C(c2cnc[nH]2)c2ncccc2Cl)CC1

EMM-WAB-00d33046-1
0.256

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CCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-13
0.256

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NC(=O)C1CCN(C(=O)c2csc(NCc3ccccc3Cl)n2)CC1

MAR-TRE-fd17a9b8-3
0.256

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CC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-6c5ef77a-34
0.254

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NC(=O)C1CCN(C(=O)c2ccccc2O)CC1

CLI-UNI-032f7715-3
0.254

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CC(=O)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-3
0.254

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O=C(CC1CS(=O)(=O)C=N1)NCc1ccccc1Cl

MAK-UNK-942dcb71-8
0.253

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COc1ccnc(C(F)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-13
0.253

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-37
0.253

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-7
0.253

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CC(=O)N1CCN(Cc2cc(Cl)c3c(c2)CC(S(N)(=O)=O)CC3)CC1

HEI-REL-0c990a45-5
0.253

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O=C(Nc1ccc(F)c(Cl)c1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-9
0.253

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

DRR-IMP-dff87f5e-4
0.250

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NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-32
0.250

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CSc1cccc(/C(F)=C/C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-14
0.250

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COc1cccc(/C(F)=C/C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-20
0.250

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

SEL-UNI-cd366922-2
0.250

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CC(=O)N1CCC(N(C(=O)Nc2cnccc2C)c2ccccc2)CC1

NAU-LAT-3f5f3993-1
0.250

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CN(C(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

LON-WEI-120e5cf5-5
0.250

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccccc3Cl)s2)CC1

NIM-UNI-05f93fcc-3
0.250

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O=C(CCl)N1CCCN(S(=O)(=O)c2ccccc2F)CC1

BEN-DND-76ad4ac9-11
0.247

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O=C(CCl)N1CCCN(S(=O)(=O)c2ccccc2F)CC1

BEN-DND-03406596-9
0.247

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COc1cccc(C(F)C(=O)N2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-11
0.247

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COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.246

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O=C(S)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-5ec6c2b8-1
0.246

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CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)[C@@H](N(CCc2ccccc2)C(C)=O)C1

BEN-DND-362d364a-5
0.245

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CC(=O)N1CCC(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)CC1

DAR-DIA-6a49afbe-4
0.245

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CCN(Cc1cc(Cl)c(Cl)cc1OC)C(=O)C1CCN(C(C)=O)C1

JUL-TUD-06b2044f-114
0.244

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CC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2=O)CC1

HEI-REL-0c990a45-3
0.244

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CC(=O)N1CCN(C2CCNc3ccc(Cl)cc32)CC1

KIM-UNI-7d12df64-4
0.244

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COc1ccnc(CC2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-9
0.243

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CC(=O)N1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1

ALE-MCD-a1893bfb-1
0.242

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CC(=O)N1CCN(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-23561bf6-1
0.242

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CC(C)(C)c1cccc(C(NC(=O)C2CCN(C(=O)CCl)CC2)c2ccc(Cl)cc2)c1

SAD-SAT-29425be4-25
0.242

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CC(NC(=O)C1CCN(C(=O)CCl)CC1n1os1)(C(=O)O)c1ccccc1

YOI-UNK-a533afbc-4
0.241

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Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)CCl)CC2)CC1

SAD-SAT-9a6c5cf3-7
0.241

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CC(NC(=O)C1CCN(C(=O)CCl)CC1n1os1)(C(=O)O)c1ccccc1

YOI-UNK-12211982-4
0.241

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COc1ccc(-c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1

ANT-OPE-7824651a-1
0.241

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

LON-WEI-120e5cf5-19
0.241

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CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CCl

MAR-TRE-6a44bbf2-11
0.241

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

DUN-NEW-f8ce3686-22
0.240

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Discussion:

Contributor: Jonas Verhellen, UiO - Thu, 26 Mar 2020 21:34:13 +0000