Molecule Details

O=C(CCl)N1CCC(C(=O)N2CCSC2)CC1

Molecular Properties
SMILES:
O=C(CCl)N1CCC(C(=O)N2CCSC2)CC1
MW: 276.07
Fraction sp3: 0.82
HBA: 3
HBD: 0
Rotatable Bonds: 2
TPSA: 40.62
cLogP: 1.0
Covalent Warhead: ✔️
Covalent Fragment: ✔️
O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

AAR-POS-d2a4d1df-29

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

VIR-GIT-7b3d3065-2

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

MAK-UNK-750cfbcc-3
0.583

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

MAR-TRE-6a44bbf2-79
0.583

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

VIR-GIT-7b3d3065-2
0.560

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

AAR-POS-0daf6b7e-9
0.560

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O=C(CCl)N1CCC(C(=O)N2CCCCCC2)CC1

MAK-UNK-750cfbcc-5
0.560

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O=C(CCl)N1CCC(C(=O)N2CCNC2)CC1

MAK-UNK-704ed37c-1
0.528

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O=C(CCl)N1CCC(C(=O)N2CCOC2)CC1

MAK-UNK-704ed37c-3
0.519

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O=C(CCl)N1CCC(C(=O)N2CSCO2)CC1

MAK-UNK-704ed37c-9
0.518

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O=C(CCl)N1CCSC1

MAK-UNK-4b073b5c-17
0.511

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O=C(CCl)N1CCC(C(=O)N2CNOC2)CC1

MAK-UNK-704ed37c-7
0.509

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CC1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAK-UNK-750cfbcc-4
0.491

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C[C@H]1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAR-TRE-6a44bbf2-66
0.491

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CC1(C)CN(C(=O)C2CCN(C(=O)CCl)CC2)CC1N

YOI-UNK-15f562e8-2
0.483

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

MAK-UNK-750cfbcc-1
0.479

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O=C(CCl)N1CCC(C(=O)N2CNCO2)CC1

MAK-UNK-704ed37c-6
0.474

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

MAK-UNK-750cfbcc-2
0.471

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O=C(CCl)N1CCC(C(=O)N2CONO2)CC1

MAK-UNK-704ed37c-8
0.466

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O=C(CCl)N1CCC(C(=O)N2CCNO2)CC1

MAK-UNK-704ed37c-5
0.464

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O=C(CCl)N1CCC(C(=O)N2CCCO2)CC1

MAK-UNK-704ed37c-2
0.456

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

SAD-SAT-5b1897b2-9
0.440

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.417

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1

SAD-SAT-f2e2579e-3
0.408

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

VIR-GIT-7b3d3065-3
0.404

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

AAR-POS-0daf6b7e-19
0.404

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O=C(CCl)N1CCCSCC1

SAD-SAT-edc8a235-3
0.396

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NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-f2e2579e-5
0.394

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

MAK-UNK-6c8f5f75-1
0.392

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O=C(CCl)N1CSC1

MAK-UNK-95198336-6
0.386

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

LON-WEI-120e5cf5-10
0.385

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1

SAD-SAT-9a6c5cf3-5
0.384

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

YOI-UNK-15f562e8-5
0.383

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

MAR-TRE-6a44bbf2-86
0.381

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

LON-WEI-120e5cf5-15
0.381

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

SAD-SAT-9a6c5cf3-10
0.378

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N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-f2e2579e-10
0.378

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O=C(CC(=O)N1CCC(C(=O)N2CCCCC2)CC1)N1CCC(C(=O)N2CCCCC2)CC1

JAR-IMP-ed466bb3-20
0.375

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

LON-WEI-120e5cf5-5
0.375

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

LON-WEI-120e5cf5-20
0.375

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

SAD-SAT-f2e2579e-8
0.372

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O=C(CCl)N1CCCC1

MAK-UNK-4b073b5c-16
0.370

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

LON-WEI-120e5cf5-11
0.368

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O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1

SAD-SAT-f2e2579e-9
0.367

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

SAD-SAT-1b030f84-9
0.364

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

MAR-TRE-6a44bbf2-15
0.364

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

AAR-POS-0daf6b7e-6
0.364

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

WAR-XCH-b0339bbe-18
0.364

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

SAD-SAT-f2e2579e-6
0.364

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

SAD-SAT-9a6c5cf3-2
0.364

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

SAD-SAT-f2e2579e-4
0.359

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)CC1

SAD-SAT-9a6c5cf3-9
0.359

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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
0.359

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O=C(CCl)N1CCCCC1

SAD-SAT-d8079f6f-3
0.354

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O=C(CCl)N1CCCCCC1

SAD-SAT-d8079f6f-5
0.354

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

MAK-UNK-c97f7c8f-1
0.353

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

LON-WEI-120e5cf5-16
0.353

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CC1

SAD-SAT-9a6c5cf3-6
0.350

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1

SAD-SAT-f2e2579e-7
0.349

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CCCc1n[nH]c(C2CN(C(=O)C3CCN(C(=O)CCl)CC3)CCO2)n1

LON-WEI-120e5cf5-8
0.349

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

BEN-DND-76ad4ac9-4
0.348

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O=C(CCl)N1CCCCCCC1

SAD-SAT-d8079f6f-6
0.347

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O=C(CCl)N1CCC(C(=O)N2CCN(Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)CC1

SAD-SAT-9a6c5cf3-3
0.345

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

MAK-UNK-c97f7c8f-2
0.343

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O=C(CCl)N1CCS(=O)(=O)CC1

SAD-SAT-bc31ec01-2
0.340

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Cc1nc(N(C)C(=O)C2CCN(C(=O)CCl)CC2)sc1C(=O)O

YOI-UNK-12211982-2
0.338

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Cc1nc(N(C)C(=O)C2CCN(C(=O)CCl)CC2)sc1C(=O)O

YOI-UNK-a533afbc-2
0.338

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

LON-WEI-120e5cf5-13
0.338

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O=C(Nc1ccc(N2CCNC2=O)cc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-4
0.338

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O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1

SAD-SAT-f2e2579e-2
0.337

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CC(C)(C)C1CN(C(=O)C2CCN(C(=O)CCl)CC2)CCN1CCOc1ccccc1

SAD-SAT-29425be4-26
0.333

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O=C(CCl)N1CCC1

MAK-UNK-95198336-3
0.333

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

MAK-UNK-987948f6-15
0.333

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NC(=O)C1CCN(C(=O)CCl)CS1

MAK-UNK-704ed37c-17
0.333

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CC(C)(C)c1ccc(CNC(=O)C2CCN(C(=O)CCl)CC2)s1

SAD-SAT-29425be4-14
0.333

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

MAK-UNK-d4768348-6
0.333

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

LON-WEI-120e5cf5-21
0.333

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

LON-WEI-120e5cf5-19
0.333

View
O=C(CCl)N1CCC(C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)CC1

SAD-SAT-9a6c5cf3-1
0.333

View
Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)C4CCN(C(=O)CCl)CC4)CC3)cccc2c1

SAD-SAT-9a6c5cf3-4
0.330

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

LON-WEI-120e5cf5-17
0.329

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

AAR-POS-5507155c-2
0.329

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O=C(Nc1ccccc1N1CCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-3d7e3904-2
0.329

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

AAR-POS-f650c5f2-4
0.329

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

LON-WEI-120e5cf5-1
0.329

View
O=C(CCl)N1CNC1

MAK-UNK-95198336-4
0.326

View
CC(C)(C)OC(=O)C(C)(NC(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

SAD-SAT-29425be4-23
0.325

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

LON-WEI-120e5cf5-3
0.324

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

BEN-DND-76ad4ac9-7
0.324

View
O=C(CCl)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-32
0.323

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

AAR-POS-0daf6b7e-21
0.320

View
CC(C)c1ccc(CCCNC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-15
0.320

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

SAD-SAT-29425be4-20
0.320

View
CN(CCCCN(C)C(=O)C1CCN(C(=O)CCl)CC1)C(=O)OC(C)(C)C

SAD-SAT-29425be4-21
0.319

View
O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.318

View
O=C(CCl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-10
0.318

View
CC(C)Cc1ccc(C(NC(=O)C2CCN(C(=O)CCl)CC2)C(C)C)cc1

SAD-SAT-29425be4-13
0.316

View
O=C(NC1CCCC(C2CCCCC2)C1)C1CCN(C(=O)CCl)CC1

MAK-UNK-3d7e3904-1
0.315

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

MAK-UNK-704ed37c-12
0.315

View
N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.314

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

MAR-TRE-6a44bbf2-9
0.314

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

MAK-UNK-704ed37c-11
0.314

View
O=C(C1CCC(C(=O)N2CCSC2)CC1)N1CCSC1

0.688

View
O=C([C@H]1CC[C@H](C(=O)N2CCSC2)CC1)N1CCSC1

0.688

View
CC(=O)N1CCC(C(=O)N2CCSC2)CC1

0.667

View
O=C(C1CCN(C(=O)N2CCCC2)CC1)N1CCSC1

0.649

View
O=C(C1CCSCC1)N1CCSC1

0.647

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CN1CCC(C(=O)N2CCSC2)CC1

0.639

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CC(C)C(=O)N1CCC(C(=O)N2CCSC2)CC1

0.632

View
O=C(C1CCCCCC1)N1CCSC1

0.629

View
O=C(C1CCC(F)CC1)N1CCSC1

0.629

View
O=C(C1CCCCCCC1)N1CCSC1

0.629

View
O=C(C1CCC(C2CC2)CC1)N1CCSC1

0.629

View
CCC(=O)N1CCC(C(=O)N2CCSC2)C1

0.625

View
O=C(C1CCN(C2CC2)CC1)N1CCSC1

0.622

View
CC1CCN(C(=O)C2CCN(C(=O)CCl)CC2)CC1

0.622

View
CN(C)C(=O)N1CCC(C(=O)N2CCSC2)CC1

0.615

View
COC(=O)N1CCC(C(=O)N2CCSC2)CC1

0.615

View
CNC(=O)N1CCC(C(=O)N2CCSC2)CC1

0.615

View
O=C(CCc1ccccc1)N1CCC(C(=O)N2CCSC2)CC1

0.614

View
O=C(COc1ccccc1)N1CCC(C(=O)N2CCSC2)CC1

0.614

View
CCOC(=O)N1CCC(C(=O)N2CCSC2)CC1

0.610

View
CCN(CC)C(=O)N1CCC(C(=O)N2CCSC2)CC1

0.610

View
CCNC(=O)N1CCC(C(=O)N2CCSC2)CC1

0.610

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CC[C@H]1CC[C@H](C(=O)N2CCSC2)CC1

0.605

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CN1CCN(C(=O)C2CCN(C(=O)CCl)CC2)CC1

0.605

View
O=C(CCl)N1CCC(C(=O)N2CCOCC2)CC1

0.605

View
O=C(NC1CC1)N1CCC(C(=O)N2CCSC2)CC1

0.600

View
O=C(C1CCOCC1)N1CCSC1

0.595

View
O=C(C1CCC(O)CC1)N1CCSC1

0.595

View
CC1CCC(C(=O)N2CCSC2)CC1

0.595

View
C[C@H]1CC[C@H](C(=O)N2CCSC2)CC1

0.595

View
CC(C)N1CCC(C(=O)N2CCSC2)CC1

0.590

View
O=C(CCOc1ccccc1)N1CCC(C(=O)N2CCSC2)CC1

0.587

View
C#CCN1CCC(C(=O)N2CCSC2)CC1

0.585

View
CC(C)CN1CCC(C(=O)N2CCSC2)CC1

0.585

View
O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCSC2)CC1

0.581

View
O=C(C1CCS(=O)(=O)CC1)N1CCSC1

0.579

View
O=C(C1CCC2(CC1)CC2)N1CCSC1

0.579

View
O=C([C@H]1CC[C@H](C2CCC2)CC1)N1CCSC1

0.579

View
CS(=O)(=O)N1CCC(C(=O)N2CCSC2)CC1

0.575

View
NS(=O)(=O)N1CCC(C(=O)N2CCSC2)CC1

0.575

View
CC(C)(C)OC(=O)N1CCC(C(=O)N2CCSC2)CC1

0.571

View
CCS(=O)(=O)N1CCC(C(=O)N2CCSC2)CC1

0.571

View
O=C(c1ccccc1)N1CCC(C(=O)N2CCSC2)CC1

0.571

View
CC(C)COC(=O)N1CCC(C(=O)N2CCSC2)CC1

0.568

View
CSCC(C)C(=O)N1CCC(C(=O)N2CCSC2)CC1

0.568

View
O=C(C1CCCC(C(=O)N2CCSC2)C1)N1CCSC1

0.568

View
O=C(C1CCSC1)N1CCSC1

0.568

View
CC(C)[C@H]1CC[C@H](C(=O)N2CCSC2)CC1

0.564

View
C=C1CCC(C(=O)N2CCSC2)CC1

0.564

View
CC1(C)CCC(C(=O)N2CCSC2)CC1

0.564

View
O=C(C1CN(C(=O)C2CCCCC2)C1)N1CCSC1

0.564

View
O=C(C1CCN(C(=O)N2CCCC2)CC1)N1CCCSC1

0.564

View
O=C(C1CCN(C2CCSC2)CC1)N1CCSC1

0.561

View
CCN1CCC(N2CCC(C(=O)N3CCSC3)CC2)CC1

0.558

View
O=C(c1ccc(Cl)s1)N1CCC(C(=O)N2CCSC2)CC1

0.556

View
O=C(C1CCC(C(=O)N2CCCSC2)CC1)N1CCCSC1

0.556

View
O=C([C@H]1CC[C@H](C(=O)N2CCCSC2)CC1)N1CCCSC1

0.556

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

0.556

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

0.556

View
CC(=O)N1CC(C(=O)N2CCSC2)C1

0.553

View
O=C(C1CCCSC1)N1CCSC1

0.553

View
O=C(C1CCC(F)C1)N1CCSC1

0.553

View
CC(C)(C)C1CCC(C(=O)N2CCSC2)CC1

0.550

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COC1CCC(C(=O)N2CCSC2)CC1

0.550

View
O=C(C1CCC(C(F)(F)F)CC1)N1CCSC1

0.550

View
O=C(C1CCCN(C(=O)C2CC2)C1)N1CCSC1

0.550

View
O=C(C1CCC2(CCC2)CC1)N1CCSC1

0.550

View
COC(=O)[C@H]1CC[C@H](C(=O)N2CCSC2)CC1

0.550

View
CN(C)[C@H]1CC[C@@H](C(=O)N2CCSC2)CC1

0.550

View
CN(C)C(=O)C1CCC(C(=O)N2CCSC2)CC1

0.550

View
CC(=O)N1CCC(C(=O)N2CCCSC2)CC1

0.550

View
CCCCC1CCC(C(=O)N2CCSC2)CC1

0.548

View
CCSC1CCC(C(=O)N2CCSC2)CC1

0.548

View
CC1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

0.548

View
O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCSC2)CC1

0.545

View
O=C(C1CCN(Cc2ccccc2)CC1)N1CCSC1

0.545

View
O=C(C1CCC1C(=O)N1CCSC1)N1CCSC1

0.543

View
O=C(C1CCCCC1)N1CCCSC1

0.541

View
O=C(C1CCCCCC1)N1CCCSC1

0.541

View
O=C(C1CCCCCCC1)N1CCCSC1

0.541

View
O=C(NC1CCC(C(=O)N2CCSC2)CC1)C1CC1

0.537

View
O=C(C1CCCOCC1)N1CCSC1

0.537

View
CNS(=O)(=O)N1CCC(C(=O)N2CCSC2)CC1

0.535

View
CN(C)S(=O)(=O)N1CCC(C(=O)N2CCSC2)CC1

0.535

View
O=C(Nc1ccccc1)N1CCC(C(=O)N2CCSC2)CC1

0.533

View
O=C(OCc1ccccc1)N1CCC(C(=O)N2CCSC2)CC1

0.532

View
O=C(C1CCC(C(=O)N2CCSCC2)CC1)N1CCSCC1

0.529

View
O=C([C@H]1CC[C@H](C(=O)N2CCSCC2)CC1)N1CCSCC1

0.529

View
O=C(C1SCCS1)N1CCSC1

0.528

View
CC(=O)N1CCC(C(=O)N2CCSCC2)CC1

0.526

View
O=C([C@H]1C[C@@H](O)C1)N1CCSC1

0.526

View
O=C(C1CCSCC1)N1CCCSC1

0.526

View
O=C1CC(C(=O)N2CCSC2)CCN1

0.525

View
O=C(C1CC2CCCC(C2)C1)N1CCSC1

0.525

View
O=C(C1CCC2CC2C1)N1CCSC1

0.525

View
CN1CCC(C(=O)N2CCCSC2)CC1

0.525

View
CC(=O)NC1CCC(C(=O)N2CCSC2)CC1

0.524

View
CC(C)(O)C1CCC(C(=O)N2CCSC2)CC1

0.524

View
[N-]=[N+]=N[C@H]1CC[C@@H](C(=O)N2CCSC2)CC1

0.524

View
[N-]=[N+]=N[C@H]1CC[C@H](C(=O)N2CCSC2)CC1

0.524

View

C(N1CCSC1)(=O)C1CCN(C(C)=O)CC1

0.934

View
C(N1CCSC1)(=O)C1CCN(C)CC1

0.844

View
C(N1CCSC1=O)(=O)C1CCN(C(C)=O)CC1

0.821

View
C(N1CCSC1=O)(=O)C1CCN(C)CC1

0.791

View
C(N1CCSC1)(=O)C1CCN(CC(F)F)CC1

0.784

View


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