Molecule Details

O=C(CCl)N1CCC(Nc2ccsc2)CC1

Molecular Properties
SMILES:
O=C(CCl)N1CCC(Nc2ccsc2)CC1
MW: 258.06
Fraction sp3: 0.55
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 32.34
cLogP: 2.39
Covalent Warhead: ✔️
Covalent Fragment: ✔️
O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

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O=C(CO)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-33
0.750

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CCC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-19
0.750

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O=C(Cl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-20
0.692

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CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.686

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

NIR-THE-0d6461ce-1
0.524

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Cc1cc(Cl)cc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-9
0.500

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O=C(CCl)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-32
0.492

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O=C(CCl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-10
0.484

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

GIA-UNK-a79af1bc-1
0.476

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NC(CN1CCN(C(=O)CCl)CC1)C(=O)Nc1ccsc1

MAK-UNK-e4a48a85-1
0.471

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

MAK-UNK-e4a48a85-2
0.458

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O=C(CCl)N1CCN(C(=O)c2ccsc2)CC1

MAK-UNK-6ca90168-20
0.458

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O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAT-POS-ee51dedd-2
0.452

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NS(=O)(=O)c1ccc(N2CCC(Nc3ccsc3)CC2)cc1

WAR-XCH-b6889685-31
0.448

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

NIR-THE-0d6461ce-5
0.446

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.443

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.443

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.443

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O=C(CCl)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-9
0.429

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

MAK-UNK-6ca90168-22
0.426

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

AAR-POS-0daf6b7e-5
0.422

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

WAR-XCH-79d12f6e-4
0.418

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

MAR-TRE-6a44bbf2-9
0.386

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

SAD-SAT-1b030f84-9
0.383

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.382

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

WAR-XCH-b0339bbe-18
0.379

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.377

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O=C(CCl)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-11
0.377

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

LON-WEI-120e5cf5-10
0.377

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

SAD-SAT-5b1897b2-9
0.375

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

LON-WEI-120e5cf5-15
0.373

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

MAR-TRE-6a44bbf2-86
0.373

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

NIR-THE-0d6461ce-7
0.372

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O=C(CCl)N1CCN(Cc2cscc2Cl)CC1

SAD-SAT-bc31ec01-1
0.369

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

MAK-UNK-987948f6-15
0.368

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

LON-WEI-120e5cf5-20
0.368

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

AAR-POS-0daf6b7e-21
0.365

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O=C(CCl)N1CCN(C(=O)c2cscc2Cl)CC1

SAD-SAT-1b030f84-5
0.359

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

AAR-POS-0daf6b7e-16
0.359

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O=C(CCl)N1CCN(Cc2ncc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-20
0.359

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

MAK-UNK-704ed37c-11
0.358

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

MAK-UNK-af83ef51-6
0.357

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

MAK-UNK-6c8f5f75-1
0.357

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

MAK-UNK-750cfbcc-1
0.357

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

MAR-TRE-6a44bbf2-15
0.357

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

AAR-POS-0daf6b7e-6
0.357

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

LON-WEI-120e5cf5-3
0.356

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

MAK-UNK-750cfbcc-2
0.356

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

MAK-UNK-987948f6-2
0.355

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CC(=O)N1CCN(Nc2ccsc2)CC1

MAK-UNK-212f693e-5
0.355

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O=C(CCl)N1CCN(Cc2cnc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-21
0.354

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1

AHN-SAT-de2502ba-7
0.354

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CC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-16
0.349

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O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.348

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O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.348

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

MAK-UNK-6ca90168-11
0.348

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

MAR-TRE-6a44bbf2-12
0.348

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O=C(CCl)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-12
0.347

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

SAD-SAT-29425be4-14
0.347

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

LON-WEI-120e5cf5-19
0.347

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CC1CCC(OCc2ccsc2)C(CN2CCN(C(=O)CCl)CC2)C1

MAK-UNK-e4a48a85-24
0.345

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

NIR-THE-0d6461ce-3
0.345

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

AAR-POS-d2a4d1df-25
0.344

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

AHN-SAT-de2502ba-8
0.344

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CCC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-18
0.343

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O=C(CO)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-34
0.343

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

MAR-TRE-6a44bbf2-52
0.343

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

LON-WEI-8f408cad-3
0.343

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

AAR-POS-d2a4d1df-22
0.343

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CCC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-35
0.343

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

LON-WEI-120e5cf5-11
0.342

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O=C(CCl)N1CCC(NC2(c3cccnc3)CCCCC2)CC1

WAR-XCH-79d12f6e-5
0.342

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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(C(=O)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-25
0.338

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O=C(CO)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-31
0.338

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

NIR-THE-0d6461ce-8
0.338

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CC(=O)Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-7
0.338

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O=C(CN1CCN(C(=O)CCl)CC1)Nc1ccc(F)cc1

MAR-TRE-6a44bbf2-47
0.338

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O=C(CCl)N1CCN(C2(c3ccc(Br)s3)CCO2)CC1

JOH-UNI-27ac80fd-33
0.338

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

TAT-ENA-80bfd3e5-10
0.338

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

LON-WEI-120e5cf5-14
0.338

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.333

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

NAU-LAT-64f4b287-3
0.333

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

SAD-SAT-65574d3f-9
0.333

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O=C(CCl)N1CCN(C2(c3ccc(Br)s3)CC2)CC1

JOH-UNI-27ac80fd-32
0.333

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O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.333

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

MAK-UNK-704ed37c-12
0.333

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

MAK-UNK-7c9d1431-9
0.333

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O=C(CN1CCN(C(=O)CCl)CC1)Nc1cccc(F)c1

MAR-TRE-6a44bbf2-3
0.333

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

GIA-UNK-20b63697-2
0.333

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O=C(Nc1ccccc1OC1CCN(Cc2ccsc2)CC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-1
0.333

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

MAR-TRE-6a44bbf2-21
0.333

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CNc1nc(CN2CCN(C(=O)CCl)CC2)ncc1-c1ccsc1

MAK-UNK-e4a48a85-23
0.329

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O=C(CO)N1CCC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

GIA-UNK-20b63697-8
0.329

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

LON-WEI-120e5cf5-16
0.329

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

MAK-UNK-c97f7c8f-1
0.329

View
O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1

GIA-UNK-20b63697-6
0.329

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

AAR-POS-d2a4d1df-28
0.329

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

LON-WEI-120e5cf5-5
0.329

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C3CC3)cc2)CC1

MAK-UNK-c74072e5-8
0.329

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O=C(CCl)N1CCC(Nc2ccccc2)CC1

0.692

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O=C(CCl)N1CCC(Nc2ccc(Cl)cc2)CC1

0.675

View
O=C(CCl)N1CCC(Nc2ccncc2)CC1

0.659

View
O=C(NC1CCN(C(=O)CCl)CC1)c1ccsc1

0.651

View
O=C(Cc1ccsc1)N1CCC(Nc2ccc(Cl)cc2)CC1

0.609

View
O=C(Cc1ccsc1)N1CCC(Nc2ccccc2)CC1

0.600

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

0.600

View
O=C(CCl)N1CCC(Nc2ccccc2)C1

0.595

View
O=C(CCc1ccsc1)N1CCC(Nc2ccc(Cl)cc2)CC1

0.583

View
O=C(NC1CCN(C(=O)CCl)CC1)c1cccs1

0.578

View
COc1cc(NC2CCN(C(=O)CCl)CC2)cc(OC)c1

0.578

View
O=C(Cc1ccsc1)N1CCC(Nc2ccncc2)CC1

0.574

View
O=C(CCc1ccsc1)N1CCC(Nc2ccccc2)CC1

0.574

View
O=C(CCl)N1CCC(Nc2ccccc2Cl)CC1

0.568

View
O=C(Nc1ccsc1)N1CCC(Nc2ccc(Cl)cc2)CC1

0.565

View
O=C(CCl)N1CCN(Cc2ccsc2)CC1

0.558

View
O=C(Nc1ccsc1)N1CCC(Nc2ccccc2)CC1

0.556

View
O=C(CCc1ccsc1)N1CCC(Nc2ccncc2)CC1

0.551

View
O=C(CCCc1ccsc1)N1CCC(Nc2ccccc2)CC1

0.551

View
O=C(CCl)N1CCN(C(=O)c2ccsc2)CC1

0.548

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O=C(CCl)N1CCC(Nc2ccccn2)CC1

0.543

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O=C(Cc1ccsc1)N1CCC(Nc2ccccc2Cl)CC1

0.540

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COC(=O)c1cccc(NC2CCN(C(=O)CCl)CC2)c1

0.540

View
O=C(Cc1ccsc1)N1CCC(C2CC2)CC1

0.535

View
O=C(c1ccsc1)N1CCC(Nc2ccc(Cl)cc2)CC1

0.532

View
O=C(Nc1ccsc1)N1CCC(Nc2ccncc2)CC1

0.532

View
O=C(CCCc1ccsc1)N1CCC(Nc2ccncc2)CC1

0.529

View
COc1cc(NC2CCN(C(=O)Cc3ccsc3)CC2)cc(OC)c1

0.529

View
Cc1cccc(NC2CCN(C(=O)Cc3ccsc3)CC2)c1

0.529

View
O=C(Cc1ccsc1)N1CCC(Nc2cccc(Br)c2)CC1

0.529

View
O=C(NCCC(=O)N1CCC(Nc2ccc(Cl)cc2)CC1)c1ccsc1

0.528

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

0.524

View
O=C(Cc1ccsc1)N1CCC(NC2CCC2)CC1

0.522

View
O=C(COc1ccccc1)N1CCC(Nc2ccccc2)CC1

0.522

View
O=C(c1ccsc1)N1CCC(Nc2ccccc2)CC1

0.522

View
O=C(Nc1ccccc1)NC1CCN(C(=O)CCl)CC1

0.522

View
O=C(CCl)N1CCCC(Nc2ccccc2)C1

0.522

View
O=C(Cc1ccsc1)N1CCC(Nc2ccccc2)C1

0.521

View
O=C(CCl)N1CCC(NS(=O)(=O)c2cccs2)CC1

0.521

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Cc1ccc(C(=O)NC2CCN(C(=O)CCl)CC2)s1

0.521

View
O=C(CCl)N1CCC(Nc2ncccc2Cl)CC1

0.521

View
O=C(CCl)N1CCC(Nc2ccncc2Cl)CC1

0.521

View
O=C(NCc1ccsc1)N1CCC(Nc2ccc(Cl)cc2)CC1

0.520

View
O=C(NCCC(=O)N1CCC(Nc2ccccc2)CC1)c1ccsc1

0.519

View
O=C(CCc1ccsc1)N1CCC(Nc2ccccc2Cl)CC1

0.519

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

0.512

View
O=C(CCc1ccsc1)N1CCC(C2CC2)CC1

0.511

View
O=C(CO)N1CCC(Nc2ccc(Cl)cc2)CC1

0.511

View
O=C(Cc1ccsc1)N1CCC(C2CCCC2)CC1

0.511

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NCC(=O)N1CCC(Nc2ccc(Cl)cc2)CC1

0.511

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

0.511

View
O=C(CCl)N1CCCN(C(=O)c2ccsc2)CC1

0.511

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CC(=O)NC1CCN(C(=O)Cc2ccsc2)CC1

0.511

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NC(=O)NC1CCN(C(=O)Cc2ccsc2)CC1

0.511

View
O=C(Nc1ccsc1)N1CCC(Nc2ccccc2)C1

0.511

View
CCNC1CCN(C(=O)Cc2ccsc2)CC1

0.511

View
CC(C)C(=O)NC1CCN(C(=O)Cc2ccsc2)CC1

0.510

View
O=C(Nc1ccsc1)N1CCC(Nc2ccccc2Cl)CC1

0.510

View
O=C(NCc1ccsc1)N1CCC(Nc2ccccc2)CC1

0.510

View
O=C(CCCc1ccsc1)N1CCC(Nc2ccccc2Cl)CC1

0.509

View
O=C(CCc1ccsc1)N1CCC(Nc2cccc(Br)c2)CC1

0.509

View
Cc1cccc(NC2CCN(C(=O)CCc3ccsc3)CC2)c1

0.509

View
COc1cc(NC2CCN(C(=O)CCc3ccsc3)CC2)cc(OC)c1

0.509

View
O=C(O)c1cccc(NC2CCN(C(=O)Cc3ccsc3)CC2)c1

0.509

View
O=C(Cc1ccsc1)N1CCC(F)CC1

0.500

View
CS(=O)(=O)NC1CCN(C(=O)Cc2ccsc2)CC1

0.500

View
O=C(c1ccsc1)N1CCC(Nc2ccncc2)CC1

0.500

View
O=C(NCCC(=O)N1CCC(Nc2ccncc2)CC1)c1ccsc1

0.500

View
O=C(Cc1ccsc1)N1CCC(Nc2ccccn2)CC1

0.500

View
O=C(CO)N1CCC(Nc2ccccc2)CC1

0.500

View
O=C(Cc1cccs1)N1CCC(Nc2ccccc2)CC1

0.500

View
O=C(CCCC(=O)N1CCC(Nc2ccccc2)CC1)N1CCC(Nc2ccccc2)CC1

0.500

View
O=C(CCOc1ccccc1)N1CCC(Nc2ccccc2)CC1

0.500

View
O=C(Cc1cscc1Br)N1CCC(Nc2ccccc2)CC1

0.500

View
O=C(Cc1cccs1)N1CCC(Nc2ccc(Cl)cc2)CC1

0.500

View
O=C(COc1ccccc1)N1CCC(Nc2ccc(Cl)cc2)CC1

0.500

View
CS(=O)(=O)CC(=O)N1CCC(Nc2ccc(Cl)cc2)CC1

0.500

View
O=C(CC1CC1)N1CCC(Nc2ccc(Cl)cc2)CC1

0.500

View
O=C(Cc1cscn1)N1CCC(Nc2ccc(Cl)cc2)CC1

0.500

View
O=C(NC1CCN(C(=O)Cc2ccsc2)CC1)C1CC1

0.500

View
O=C(CCc1ccsc1)N1CCC(NC2CCC2)CC1

0.500

View
O=C(Cc1ccsc1)N1CCC(C2CCCCC2)CC1

0.500

View
O=C(CCCCC(=O)N1CCC(Nc2ccccc2)CC1)N1CCC(Nc2ccccc2)CC1

0.500

View
O=C(COc1ccc(Cl)cc1)N1CCC(Nc2ccccc2)CC1

0.500

View
O=C(Cc1c(Cl)cccc1Cl)N1CCC(Nc2ccccc2)CC1

0.500

View
O=C(NCCCC(=O)N1CCC(Nc2ccccc2)CC1)c1ccsc1

0.500

View
O=C(CCC(=O)N1CCN(c2ccccc2)CC1)N1CCC(Nc2ccccc2)CC1

0.500

View
O=C(CCc1ccsc1)N1CCC(Nc2ccccc2)C1

0.500

View
COc1cc(NC2CCN(C(=O)CCCc3ccsc3)CC2)cc(OC)c1

0.500

View
O=C(CN1CCC(Nc2ccccc2)CC1)N1CCN(Cc2ccsc2)CC1

0.500

View
CC(C)CC(=O)N1CCC(NC(=O)Nc2ccsc2)CC1

0.500

View
CCC(=O)N1CCC(NC(=O)Nc2ccsc2)C1

0.500

View
NCC(=O)N1CCC(Nc2ccccc2)CC1

0.500

View
NC(Cc1ccsc1)C(=O)N1CCC(Nc2ccc(Cl)cc2)CC1

0.500

View
O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)CCl)CC1

0.500

View
O=C(Cc1ccsc1)N1CCC(NCC2CC2)CC1

0.500

View
Cc1cccc(NC2CCN(C(=O)CCCc3ccsc3)CC2)c1

0.491

View
O=C(CCCc1ccsc1)N1CCC(Nc2cccc(Br)c2)CC1

0.491

View
O=C(O)c1cccc(NC2CCN(C(=O)CCc3ccsc3)CC2)c1

0.491

View
O=C(NCC(=O)N1CCC(Nc2ccc(Cl)cc2)CC1)c1cccs1

0.491

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