Molecule Details

C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1
Check Availability on Manifold
Molecular Properties
SMILES:
C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1
MW: 416.15
Fraction sp3: 0.45
HBA: 5
HBD: 0
Rotatable Bonds: 4
TPSA: 101.79
cLogP: 0.82
Covalent Warhead: ✔️
Covalent Fragment:
Source
Enamine BB: EN300-26595312
Enamine SCR: Z3664805837
Enamine REAL: Z3664805837
Mcule: MCULE-3369038287
MolPort: MolPort-046-821-799

Hetero_hetero

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

AAR-POS-d2a4d1df-2

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

SAD-SAT-f2e2579e-4
0.720

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C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cc(C)sc3C)CC2)CC1

SAD-SAT-b55127ae-3
0.550

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

AAR-POS-d2a4d1df-37
0.533

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

MAR-TRE-6a44bbf2-7
0.533

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

SAD-SAT-f2e2579e-6
0.471

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C=CC(=O)N1CCC(C(=O)N2CCc3c(cccc3S(N)(=O)=O)C2)CC1

SAD-SAT-b55127ae-9
0.455

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

SAD-SAT-9a6c5cf3-10
0.453

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

SAD-SAT-f2e2579e-10
0.420

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C=CC(=O)N1CCC(C(=O)N2CCN(C(=O)Cc3ccccc3C)CC2)CC1

SAD-SAT-b55127ae-7
0.419

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(=O)[nH]c3ccc(F)cc23)CC1

MAT-POS-590ac91e-62
0.418

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)CC1

MAT-POS-590ac91e-61
0.408

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C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)CC1

JAN-GHE-bf40f168-2
0.382

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C=CC(=O)N1CCC(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)CC1

SAD-SAT-1f400d17-9
0.380

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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
0.378

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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
0.372

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N#Cc1ccccc1S(=O)(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-13
0.371

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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
0.371

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C=CC(=O)N1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-10
0.366

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

SAD-SAT-9a6c5cf3-4
0.359

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C=CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-3
0.358

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

SAD-SAT-f2e2579e-3
0.352

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C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1

JAN-GHE-4287bd1a-1
0.349

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

SAD-SAT-f2e2579e-8
0.340

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

MAK-UNK-10dfa458-6
0.338

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

MAK-UNK-10dfa458-4
0.333

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

JAG-SYN-9c2cd0bd-1
0.333

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

SAD-SAT-9a6c5cf3-2
0.333

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O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3cccc4cnccc34)CC2)CC1

SAD-SAT-f2e2579e-1
0.330

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

SAD-SAT-9a6c5cf3-9
0.330

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C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1

SAD-SAT-b55127ae-5
0.329

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C=CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)CC1

JAN-GHE-bf40f168-1
0.327

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O=C(C1CCNCC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-61
0.327

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

MAK-UNK-10dfa458-5
0.325

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

SAD-SAT-3a925b8b-10
0.325

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

SAD-SAT-f2e2579e-9
0.323

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

SAD-SAT-9a6c5cf3-6
0.323

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C=CC(=O)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1

SAD-SAT-2ceae68f-7
0.323

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

MAK-UNK-10dfa458-18
0.321

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

MAK-UNK-7c9d1431-12
0.313

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

SAD-SAT-f2e2579e-7
0.311

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O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

GIA-UNK-eaadd1d4-3
0.310

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

SAD-SAT-f2e2579e-2
0.302

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

AHN-SAT-02ef6d10-7
0.301

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C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C#N

ABI-SAT-ddc50085-1
0.299

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C=CC(=O)N1C[C@H]2CN(S(=O)(=O)c3ccccc3-c3ccc(Nc4ccc(C#N)cn4)cc3)C[C@H]2C1

JAN-GHE-bf40f168-4
0.297

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C=CC(=O)N1CCC(C(=O)NC(C)c2cccc(S(N)(=O)=O)c2)CC1

SAD-SAT-1f400d17-4
0.296

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CC1CC(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CCN1

MAR-TRE-3159af1a-32
0.295

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C=CC(=O)N1CC(NS(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)C1

JAN-GHE-bf40f168-5
0.295

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N#Cc1c(F)cccc1-c1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

SAD-SAT-bc31ec01-10
0.293

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C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1

SAD-SAT-b55127ae-2
0.293

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

MAR-TRE-6a44bbf2-8
0.291

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

AAR-POS-d2a4d1df-34
0.291

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

STU-CHA-83dacf15-2
0.290

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C=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-24
0.289

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

MAK-UNK-10dfa458-10
0.287

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

AAR-POS-fca48359-5
0.287

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N#Cc1c(Br)cccc1-c1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-c74072e5-4
0.287

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C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1

AHN-SAT-02ef6d10-4
0.286

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C=CC(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1

AHN-SAT-02ef6d10-5
0.284

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C=CC(=O)N1CCC(C(=O)Nc2ccnn2Cc2ccc(Cl)s2)CC1

SAD-SAT-b55127ae-6
0.277

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O=C(c1ccccc1)N1CCN(C(=O)C2CCOCC2)CC1

GIA-UNK-eaadd1d4-1
0.276

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

SAD-SAT-9a6c5cf3-1
0.275

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N#Cc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-21
0.273

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

MAK-UNK-10dfa458-9
0.273

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C=CC(=O)N(C)CC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1

SAD-SAT-2ceae68f-5
0.272

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

MAK-UNK-69bf97dd-8
0.270

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

MAK-UNK-6ca90168-12
0.268

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

DAV-IMP-59dd6621-23
0.267

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COc1ccc(C(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1

AAR-POS-fca48359-4
0.267

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C=CC(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-2
0.267

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C=CC(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-2
0.267

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2-c2cccnc2)CC1

PEI-IMP-ca0b2813-4
0.265

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

MAK-UNK-69bf97dd-7
0.265

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C=CC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1

SAD-SAT-2ceae68f-3
0.262

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C=CC(=O)N1C[C@H]2CN(S(=O)(=O)c3c(F)cccc3OCCCNc3ccc(C#N)cn3)C[C@H]2C1

JAN-GHE-bf40f168-3
0.261

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CC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1

JON-UIO-066ce08b-5
0.259

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O=C(C1CO1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

JAG-SYN-9c2cd0bd-12
0.258

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C=CC(=O)N1CC(NS(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)C1

JAN-GHE-bf40f168-8
0.258

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

BEN-DND-76ad4ac9-11
0.258

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NC(=O)c1nc(F)cn(CC(=O)N2CCC(C(=O)N3CCCCC3)CC2)c1=O

JON-CHE-41f76505-1
0.257

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

MAK-UNK-69bf97dd-6
0.257

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

SAD-SAT-1f400d17-1
0.256

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

BRU-LEF-cf996d6c-1
0.256

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

MAK-UNK-10dfa458-30
0.256

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N#Cc1ccccc1C(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-6
0.256

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O=C(C1CN(c2ccccc2)C(=O)N(c2cccnc2)C1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

KEN-MCD-4729dc98-1
0.255

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

MAK-UNK-750cfbcc-3
0.253

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

MAR-TRE-6a44bbf2-79
0.253

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

MAK-UNK-10dfa458-26
0.253

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

MAK-UNK-10dfa458-27
0.253

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)c1cncnc1

MAR-TRE-66ac689e-47
0.253

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

MAT-POS-590ac91e-68
0.252

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C=CC(=O)NC1CN(S(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)C1

JAN-GHE-bf40f168-6
0.250

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

JAR-IMP-ed466bb3-20
0.250

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

MAK-UNK-10dfa458-8
0.250

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Nc1ccc(O)c(C(=O)N2CCN(S(=O)(=O)c3cc(O)c(N)c4ccccc34)CC2)c1

NAU-LAT-c9bfe74c-4
0.250

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)C(N)=O)CC1

WAR-XCH-72a8c209-11
0.248

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

MAK-UNK-10dfa458-29
0.247

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

AHN-SAT-02ef6d10-3
0.247

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

AAR-POS-0daf6b7e-9
0.247

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Discussion: