Molecule Details

NIR-THE-0d6461ce-9 View Submission
Cc1cc(Cl)cc(NC2CCN(C(=O)CCl)CC2)c1
Molecular Properties
SMILES:
Cc1cc(Cl)cc(NC2CCN(C(=O)CCl)CC2)c1
MW: 301.217
Fraction sp3: 0.5
HBA: 2
HBD: 1
Rotatable Bonds: 3
TPSA: 32.34
cLogP: 3.29012
Covalent Warhead: ✔️
Covalent Fragment: ✔️

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1

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

MED-COV-4280ac29-15

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

AAR-POS-d2a4d1df-24

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31

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

AAR-POS-0daf6b7e-2

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

AAR-POS-d2a4d1df-4

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

NIR-THE-0d6461ce-1
0.587

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Cc1cc(Cl)cc(CC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-8
0.523

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O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.500

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Cc1cc(C)nc(NC2CCN(C(=O)CCl)CC2)n1

GIA-UNK-a79af1bc-1
0.492

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Cc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-2
0.462

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NS(=O)(=O)c1ccc2ccc(NC3CCN(C(=O)CCl)CC3)cc2c1

NIR-THE-0d6461ce-5
0.423

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Cc1ccc(S(=O)(=O)NC2CCN(C(=O)CCl)CC2)cc1

WAR-XCH-79d12f6e-4
0.414

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

MAK-UNK-af83ef51-6
0.394

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CCNc1ncc(C#N)cc1NC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-7
0.388

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O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-20
0.386

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

MAK-UNK-750cfbcc-1
0.379

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

MAK-UNK-750cfbcc-2
0.377

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O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5
0.377

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CCC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-19
0.377

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.375

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Cc1ccnc(NC(=O)C2CCN(C(=O)CCl)CC2)c1

LON-WEI-120e5cf5-13
0.368

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

ASH-SAT-43770c7d-10
0.368

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Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.365

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O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9
0.365

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

PAU-UNI-8cdd41c7-1
0.364

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O=C(CO)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-33
0.357

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CC(=O)c1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cc1

LON-WEI-120e5cf5-10
0.356

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O=C(CCl)N1CCN(C(c2cc(Cl)cc(Cl)c2)C2CCCCC2)CC1

GIA-UNK-4de5abb1-3
0.355

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COc1cc(NC(=O)C2CCN(C(=O)CCl)CC2)cc(OC)c1OC

LON-WEI-120e5cf5-3
0.355

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

WAR-XCH-b0339bbe-18
0.355

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

SAD-SAT-1b030f84-9
0.353

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

SAD-SAT-65574d3f-9
0.353

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.352

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.352

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Cc1cccc(C(C)(C)CNC(=O)C2CCN(C(=O)CCl)CC2)c1

SAD-SAT-29425be4-20
0.350

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

SAD-SAT-bc31ec01-5
0.348

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

SAD-SAT-5b1897b2-4
0.348

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

MAK-UNK-6ca90168-15
0.348

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

LON-WEI-120e5cf5-5
0.347

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Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-12
0.347

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(S(N)(=O)=O)c1

SAD-SAT-581007d4-4
0.347

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COCc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-33
0.347

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

LON-WEI-120e5cf5-19
0.346

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CC(=O)NCCc1c[nH]c2c(NC3CCN(C(=O)CCl)CC3)cc(F)cc12

NIR-THE-0d6461ce-3
0.344

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

AAR-POS-d2a4d1df-25
0.343

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

AHN-SAT-de2502ba-8
0.343

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

SAD-SAT-581007d4-5
0.343

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Cc1ccc(SCCNC(=O)C2CCN(C(=O)CCl)CC2)cc1C

SAD-SAT-29425be4-3
0.341

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

AAR-POS-0daf6b7e-21
0.339

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

MAK-UNK-987948f6-5
0.339

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O=C(CCl)N1CCN(c2ncc(Cl)cc2Cl)CC1

SAD-SAT-5b1897b2-8
0.338

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

SAD-SAT-581007d4-7
0.338

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

AAR-POS-d2a4d1df-24
0.338

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

MAT-POS-2db6411e-2
0.338

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

SAD-SAT-581007d4-1
0.338

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

AAR-POS-0daf6b7e-6
0.338

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

MAR-TRE-6a44bbf2-15
0.338

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CCc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-2
0.338

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Cc1ccnc2[nH]c(CC3CCN(C(=O)CCl)CC3)nc12

WAR-XCH-b0339bbe-3
0.337

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Cc1cc(Cl)cc(CC2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-38
0.333

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

MAK-UNK-704ed37c-12
0.333

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N#CC1CCN(C(=O)CCl)CC1

MAK-UNK-6c8f5f75-1
0.333

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(N)cc2C#N)c1

MAK-UNK-849bee6c-19
0.330

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Cc1cccc(N(c2ccc(Cl)s2)C2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-11
0.329

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Cc1cccc([C@H](c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-7
0.329

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Cc1cccnc1NC(=O)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-21
0.329

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

LON-WEI-120e5cf5-16
0.329

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

GIA-UNK-4de5abb1-1
0.329

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

MAK-UNK-6ca90168-11
0.329

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

DRR-IMP-db50bf6e-3
0.328

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3
0.328

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-19
0.328

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O=C(CCl)N1CCN(Cc2ccc(Cl)cc2)CC1

MAK-UNK-7c9d1431-29
0.328

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAK-UNK-750cfbcc-3
0.328

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAR-TRE-6a44bbf2-79
0.328

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

MAK-UNK-987948f6-4
0.328

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O=C(CCl)N1CCN(C(=O)C2CC2)CC1

SAD-SAT-5b1897b2-9
0.328

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Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)NC3CCN(C(=O)CCl)CC3)cc2)c(C)c1

DAV-UNK-07f953a2-1
0.326

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Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-9a6c5cf3-2
0.326

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

GIA-UNK-4de5abb1-5
0.325

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

LON-WEI-120e5cf5-1
0.325

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

AAR-POS-f650c5f2-4
0.325

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

AAR-POS-5507155c-2
0.325

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

LON-WEI-120e5cf5-17
0.325

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O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.325

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O=C(CCl)N1CCN(S(=O)(=O)c2cpcc(Cl)c2)CC1

SAD-SAT-bc31ec01-4
0.324

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

ABB-MCD-f8003a30-1
0.324

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

MAR-TRE-6a44bbf2-32
0.324

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

BEN-DND-76ad4ac9-4
0.324

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

AAR-POS-d2a4d1df-35
0.324

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

MED-COV-4280ac29-15
0.324

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

JOH-UNI-0e1753c1-3
0.324

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O=C(CCl)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1

DRR-IMP-db50bf6e-5
0.324

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

MAR-LAB-efb042c5-5
0.324

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

AAR-POS-d2a4d1df-27
0.324

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

HYO-UNK-49a60884-1
0.324

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

MAR-TRE-6a44bbf2-68
0.324

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CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.324

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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
0.322

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O=C(Nc1cc(Cl)nc2ccccc12)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-14
0.321

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

TAT-ENA-80bfd3e5-10
0.321

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

MIH-UNI-e573136b-7
0.321

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O=C(CCl)N1CCN(c2c(F)cc(NCC3CC3)cc2F)CC1

NIM-UNI-310206f0-8
0.321

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-13
0.320

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c(C)c1

AAR-POS-d2a4d1df-36
0.320

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Discussion:

Contributor: Nir London, The Weizmann Institute of Science - Tue, 24 Mar 2020 20:56:54 +0000