Molecule Details

JAN-GHE-6413aaf8-9 View Submission
C=CC(=O)N1CCN(Cc2cccc3c(CC(N)=O)c[nH]c23)CC1
Molecular Properties
SMILES:
C=CC(=O)N1CCN(Cc2cccc3c(CC(N)=O)c[nH]c23)CC1
MW: 326.4
Fraction sp3: 0.33
HBA: 3
HBD: 2
Rotatable Bonds: 5
TPSA: 82.43
cLogP: 1.0259
Covalent Warhead: ✔️
Covalent Fragment: ✔️

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

AAR-POS-d2a4d1df-2

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

AAR-POS-d2a4d1df-24

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C=CC(=O)N1CCN(Cc2cccc3c(CCNC(C)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-5
0.654

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C=CC(=O)N1CCN(Cc2cccc3c(CCNS(C)(=O)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-7
0.646

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C=CC(=O)N1CC(NCc2cccc3c(CC(N)=O)c[nH]c23)C1

JAN-GHE-6413aaf8-10
0.595

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C=CC(=O)N1CCN(Cc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)CC1

JAN-GHE-6413aaf8-1
0.593

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C=CC(=O)N1CCN(Cc2cccc3c(CCNC(=O)CCCN(C)C)c[nH]c23)CC1

JAN-GHE-6413aaf8-8
0.586

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C=CC(=O)N1CCN(Cc2cccc3c(CCNC(=O)[C@@H]4CCCN4)c[nH]c23)CC1

JAN-GHE-6413aaf8-6
0.567

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cccc12

PAT-UNK-b2d83456-4
0.519

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cccc12

DUN-NEW-f8ce3686-24
0.483

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C=CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-4
0.455

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C=CC(=O)N1C[C@@H]2CN(Cc3cccc4c(CCNC(=O)c5ccc[nH]5)c[nH]c34)C[C@@H]2C1

JAN-GHE-6413aaf8-4
0.430

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CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cccc12

DUN-NEW-f8ce3686-11
0.420

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C=CC(=O)N1CCN(Cc2c[nH]c3ccc(C#N)cc23)CC1

MAT-POS-2db6411e-1
0.419

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

SAD-SAT-1f400d17-1
0.389

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C=CC(=O)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

MAT-POS-4e253971-2
0.388

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C=CC(=O)N1CCN(Cc2cccc(C)c2C(=O)N2CCC(O)CC2)CC1

MAK-UNK-10dfa458-7
0.386

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C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1

ANT-OPE-d972fbad-1
0.378

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C=CC(=O)N1CCN(Cc2ccc(CC)s2)CC1

SAD-SAT-b55127ae-10
0.377

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.373

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C=CC(=O)NC1CN(Cc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)C1

JAN-GHE-6413aaf8-3
0.373

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

MAK-UNK-6ca90168-13
0.372

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

AHN-SAT-02ef6d10-10
0.372

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C=CC(=O)N1CC(NCc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)C1

JAN-GHE-6413aaf8-2
0.369

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

MAK-UNK-10dfa458-2
0.368

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

SAD-SAT-1f400d17-6
0.365

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C=CC(=O)N1CCN(Cc2cccnc2)CC1

SAD-SAT-b55127ae-4
0.359

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CCC(=O)N1CCN(Cc2cc(F)cc3c(CC)c[nH]c23)CC1

BEN-VAN-d8fd1356-22
0.356

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C=CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-1
0.355

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CCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-21
0.353

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C=CC(=O)N1CCCN(Cc2ccccc2)CC1

ANT-OPE-c0c3e7cc-1
0.350

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

SAD-SAT-581007d4-8
0.338

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C=CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1

SAD-SAT-2ceae68f-8
0.337

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C=CC(=O)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-10dfa458-8
0.333

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CC(=O)NCCc1c[nH]c2c(CNC(=O)CCl)cccc12

DUN-NEW-f8ce3686-21
0.330

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C=CC(=O)N1CCN(Cc2cncs2)CC1

AHN-SAT-02ef6d10-6
0.329

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C=CC(=O)N1CCN(Cc2ccc(CNC(=O)CNCc3c[nH]c4ccc(F)cc34)cc2)CC1

MAK-UNK-10dfa458-15
0.327

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C=CC(=O)N1CCN(CC2=CNC3C=CC(C#N)=CC23)CC1

JAN-GHE-bf40f168-9
0.315

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C=CC(=O)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1

STU-CHA-128b80be-2
0.313

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NS(=O)(=O)Cc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

JOK-SYG-302da050-2
0.312

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NS(=O)(=O)Cc1nc2cccc(CN3CCN(C(=O)CCl)CC3)c2[nH]1

STU-CHA-0f79177c-1
0.312

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CC(=O)NCCc1c[nH]c2c(CN3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-47
0.311

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C=CC(=O)N1CCN(Cc2cc(Cl)cc3cccc(OCCN4CCN(C)CC4)c23)CC1

SEA-TRI-98d2cd42-1
0.311

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(C#N)cc12

PAT-UNK-b2d83456-5
0.309

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(C#N)cc12

JOH-MSK-d60b0211-1
0.309

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CC(=O)N1CCN(Cc2cc(F)cc3c(C(F)(F)F)c[nH]c23)CC1

BEN-VAN-d8fd1356-24
0.300

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

MAK-UNK-6ca90168-12
0.295

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

MAK-UNK-6ca90168-2
0.294

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C=CC(=O)N1CCN(Cc2cccc(OC3CCCC(OC)C3)c2)CC1

MAK-UNK-10dfa458-14
0.293

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CS(=O)(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

ELE-IMP-dfb36048-5
0.293

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C=CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

NIR-THE-b7e8e081-1
0.292

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C#CCN1CCN(C(=O)C=C)CC1

TOB-UNK-c2aba166-2
0.292

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

STU-CHA-bc0a9883-1
0.290

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

JOK-SYG-302da050-1
0.290

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

NAU-LAT-f723e322-1
0.290

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

DAR-DIA-fb20be43-11
0.290

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(Cl)cc12

DAR-DIA-fb20be43-15
0.290

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CC#CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-5
0.289

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C=CC(=O)N1CCN(c2cccc(C)c2)CC1

AHN-SAT-02ef6d10-3
0.287

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.287

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.287

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CCC(=O)N1CCN(Cc2cc(F)c(Cl)c3c(CC)c[nH]c23)CC1

BEN-VAN-d8fd1356-23
0.287

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NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)CC3)c2c1

MIH-UNI-e573136b-4
0.287

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)C#N)CC3)cc(F)cc12

NAU-LAT-f723e322-2
0.287

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COCCc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

JOK-SYG-b9f02a42-3
0.286

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

CAL-AMP-9edebd8f-1
0.286

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

ELE-IMP-dfb36048-2
0.286

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

DUN-NEW-f8ce3686-10
0.286

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CCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-20
0.283

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

SAD-SAT-b55127ae-1
0.282

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CNCc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

JOK-SYG-b9f02a42-1
0.282

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COc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

DAR-DIA-fb20be43-14
0.282

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

MAK-UNK-10dfa458-4
0.280

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

BEN-DND-03ad4429-7
0.280

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

JAG-SYN-9c2cd0bd-1
0.280

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O=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-2
0.280

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CC(=O)NCCc1c[nH]c2c(CCCC3CN(C(=O)CCl)CCN3C(C)=O)cccc12

HAN-NEW-5f56c3bc-4
0.279

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C=CC(=O)N1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1

SAD-SAT-f0a2747f-9
0.279

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O=C(C(F)Cl)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-6
0.278

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CNCCc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

JOK-SYG-b9f02a42-2
0.276

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CCC(=O)N1CCN(Cc2ccccc2CN2CCN(C(=O)C(O)F)CC2)CC1

JON-UIO-066ce08b-11
0.276

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

PEI-IMP-3d837503-2
0.275

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

BEN-DND-03ad4429-3
0.274

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

MAK-UNK-10dfa458-5
0.274

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C=CC(=O)N1CCN(Cc2cc(C)cc(Nc3ccc(NCC)cc3C#N)c2)CC1

MAK-UNK-10dfa458-13
0.271

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CC(=O)NCCc1cn(C)c2c(CN3CCN(C(=O)CCl)CC3)cccc12

TAM-UNI-d1c3dd9f-20
0.270

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CC(=O)NCCc1c[nH]c2c(N3CCCC3C(N)=O)cccc12

TAM-UNI-c140e31a-16
0.270

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

MED-COV-4280ac29-14
0.268

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NS(=O)(=O)c1ccc2c(CN3CCN(C(=O)CCl)CC3)cccc2c1

DAR-DIA-fb20be43-9
0.268

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.267

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C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.267

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C=CC(=O)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-3
0.265

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

MAK-UNK-6ca90168-21
0.263

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc3ccccc23)CC1

KRI-MAR-d2e3ef86-6
0.262

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.262

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C=CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1

DAV-IMP-59dd6621-23
0.262

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C=CC(=O)N1CCN(Cc2cccc(Cl)c2)[C@H](CC(N)=O)C1

SAD-SAT-c989feaa-7
0.260

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

AHN-SAT-02ef6d10-7
0.260

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N#Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1C(=O)N1CCC(O)CC1

MAK-UNK-10dfa458-38
0.260

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CC(=O)N1CCN(Cc2ccc3c(S(N)(=O)=O)c[nH]c3c2)CC1

JAN-GHE-1d98ec1c-4
0.258

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CC(=O)NCCc1c[nH]c2c(C(CCc3ccccc3)N3CCN(C(=O)CCl)CC3)cccc12

PAU-WEI-b9b69149-7
0.257

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C=CC(=O)N1CCN(S(=O)(=O)C2=CCC=C2)CC1

SAD-SAT-3a925b8b-10
0.256

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Discussion:

Contributor: Jan, Ghent University - Thu, 02 Apr 2020 08:41:56 +0000