Molecule Details

ASH-SAT-43770c7d-7 View Submission
NCCC(CCl)C(=O)c1ccc2c(c1)[nH]c1cc(NC(=O)C3CCN(C(=O)CCl)CC3)ccc12
Molecular Properties
SMILES:
NCCC(CCl)C(=O)c1ccc2c(c1)[nH]c1cc(NC(=O)C3CCN(C(=O)CCl)CC3)ccc12
MW: 502.15
Fraction sp3: 0.4
HBA: 4
HBD: 3
Rotatable Bonds: 8
TPSA: 108.29
cLogP: 4.12
Covalent Warhead: ✔️
Covalent Fragment: ✗

Ketone

Beta halo carbonyl

Alkyl Halide

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

AAR-POS-d2a4d1df-2

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O=C(Nc1ccc2c(c1)[nH]c1ccccc12)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-9
0.674

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

LON-WEI-120e5cf5-20
0.459

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

LON-WEI-120e5cf5-19
0.451

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

LON-WEI-120e5cf5-10
0.448

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O=C(Nc1ccc2c(c1)[nH]c1ccccc12)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-14
0.433

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

MAR-TRE-6a44bbf2-86
0.430

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

LON-WEI-120e5cf5-15
0.430

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

LON-WEI-120e5cf5-4
0.421

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O=C(Nc1cccc(-c2cc[nH]n2)c1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-2
0.420

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

LON-WEI-120e5cf5-11
0.418

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

LON-WEI-120e5cf5-3
0.413

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

LON-WEI-120e5cf5-1
0.400

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

AAR-POS-f650c5f2-4
0.400

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

AAR-POS-5507155c-2
0.400

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

LON-WEI-120e5cf5-17
0.400

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O=C(Nc1cccc(C2=NN=C3CCCCC32)c1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-6
0.385

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

AAR-POS-0daf6b7e-6
0.370

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

MAR-TRE-6a44bbf2-15
0.370

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O=C(Nc1c[nH]c2ccc(Br)cc12)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-18
0.369

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

LON-WEI-120e5cf5-14
0.366

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

LON-WEI-120e5cf5-13
0.365

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O=C(Nc1ccccc1OC1CS(=O)(=O)C1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-7
0.363

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

MAK-UNK-c97f7c8f-1
0.362

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

LON-WEI-120e5cf5-16
0.362

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

LON-WEI-120e5cf5-21
0.361

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O=C(Nc1ccn(-c2ccccc2)n1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-12
0.360

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

MAK-UNK-c97f7c8f-2
0.354

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NS(=O)(=O)c1ccc2cccc(NC(=O)C3CCN(C(=O)CCl)CC3)c2c1

MAK-UNK-69bf97dd-4
0.346

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

MAK-UNK-3d7e3904-2
0.343

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O=C(Nc1ccccc1C1COC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-3d7e3904-3
0.343

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O=C(Nc1ccccc1OC1CCN(Cc2ccccc2)CC1)C1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-17
0.342

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O=C(Nc1ccccc1Oc1ccccn1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-8
0.340

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O=C(OCc1ccccc1)c1ccc(CNC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-29
0.336

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

MAK-UNK-a7992eb3-1
0.336

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Cc1n[nH]c(-c2ccc(C)c(NC(=O)C3CCN(C(=O)CCl)CC3)c2)n1

LON-WEI-120e5cf5-7
0.330

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

BEN-DND-76ad4ac9-4
0.330

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

MAK-UNK-750cfbcc-2
0.321

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CCCCc1ccc(C(NC(=O)C2CCN(C(=O)CCl)CC2)C(C)C)cc1

SAD-SAT-29425be4-12
0.321

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

SAD-SAT-29425be4-13
0.320

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CN(C)c1ccc(C(CNC(=O)C2CCN(C(=O)CCl)CC2)N(C)C)cc1

SAD-SAT-29425be4-19
0.320

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

SAD-SAT-29425be4-14
0.320

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

JAG-SYN-9c2cd0bd-8
0.316

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

SAD-SAT-29425be4-23
0.314

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O=C(Nc1ccccc1OCC1(c2ccccn2)CCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-9
0.313

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

SAD-SAT-29425be4-9
0.312

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

SAD-SAT-29425be4-15
0.311

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

SAD-SAT-29425be4-20
0.311

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

MAK-UNK-69bf97dd-8
0.308

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CC(C)COc1ccc(C(C)NC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-28
0.308

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

MAK-UNK-3d7e3904-1
0.307

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O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-5
0.306

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Cc1ccccc1OCCCC(=O)Nc1ccc(CNC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-10
0.306

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

SAD-SAT-29425be4-3
0.305

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O=C(Nc1ccccc1Oc1ccccc1CNc1nc2ccccc2[nH]1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-4
0.302

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-a533afbc-6
0.301

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-12211982-6
0.301

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CC(C)(C)c1cccc(C(NC(=O)C2CCN(C(=O)CCl)CC2)c2ccc(Cl)cc2)c1

SAD-SAT-29425be4-25
0.301

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O=C(N[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-10
0.301

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CC1C(Oc2ccccc2NC(=O)C2CCN(C(=O)CCl)CC2)CCCN1Cc1ccccc1

MAK-UNK-a7992eb3-5
0.298

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

MAK-UNK-704ed37c-5
0.297

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

NIR-THE-0d6461ce-1
0.296

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O=C(NC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-2
0.296

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O=C(Nc1ccccc1OCC1CN(Cc2ccccc2)CCO1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-2
0.295

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O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.295

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

MAK-UNK-69bf97dd-7
0.291

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)Oc1ccccc1NC(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-6
0.290

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CC(=O)NC(Cc1ccc(Oc2ccccc2NC(=O)C2CCN(C(=O)CCl)CC2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-3
0.290

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

MAK-UNK-750cfbcc-1
0.289

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O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)Cc2cccnc2)CC1

BEN-DND-031a96cc-1
0.288

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O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-9
0.287

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Cn1c(CNC(=O)C2CCN(C(=O)CCl)CC2)nc2c1C(n1os1)CCC2

YOI-UNK-a533afbc-1
0.287

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Cn1c(CNC(=O)C2CCN(C(=O)CCl)CC2)nc2c1C(n1os1)CCC2

YOI-UNK-12211982-1
0.287

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CN(Cc1cccc(NC(=O)OC(C)(C)C)c1)C(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-29425be4-8
0.287

View
O=C(NC(Cc1cccc(Oc2ccccc2)c1)C(=O)O)C1CCN(C(=O)CCl)CC1

YOI-UNK-15f562e8-1
0.287

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

MAR-TRE-6a44bbf2-47
0.286

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

DRR-IMP-db50bf6e-1
0.286

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O=C(NCc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-1
0.286

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COC(=O)C(C)(C)N(Cc1cccc(OC)c1OC)C(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-29425be4-22
0.283

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

MAK-UNK-69bf97dd-6
0.283

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CC(C)(C)c1ccc(S(=O)(=O)CCNC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-6
0.283

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

NIR-THE-0d6461ce-9
0.283

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

GIA-UNK-a79af1bc-1
0.278

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

LON-WEI-120e5cf5-5
0.278

View
CC(C)(CNC(=O)C1CCN(C(=O)CCl)CC1)c1coc(-c2ccccc2)n1

SAD-SAT-29425be4-4
0.278

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

NIR-THE-0d6461ce-5
0.278

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O=C(Nc1ccc(N2CCNC2=O)cc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-17
0.277

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

MAK-UNK-704ed37c-6
0.277

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O=C(Nc1ccccc1)C1CCN(C(=O)C2CO2)CC1

JAG-SYN-9c2cd0bd-7
0.276

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Cc1cccc(NC(=O)CN(CC(=O)Nc2cccc(C)c2C)C(=O)C2CCN(C(=O)CCl)CC2)c1C

SAD-SAT-29425be4-5
0.275

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

MAT-POS-162a9720-4
0.275

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O=C(Nc1ccc(Cl)cc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-16
0.275

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O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-3
0.274

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

MAK-UNK-704ed37c-9
0.274

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

BEN-DND-76ad4ac9-7
0.273

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C[C@@H](C(=O)Nc1cnccc1C#N)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-3
0.273

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O=C(Nc1ccc(F)cc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-c163c0bb-1
0.272

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

MAR-TRE-6a44bbf2-3
0.272

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O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.271

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

AAR-POS-0daf6b7e-5
0.271

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

YOI-UNK-15f562e8-2
0.271

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Discussion:

Contributor: Ashvethaa Rameshkumar, SATEC - Thu, 21 May 2020 19:53:30 +0000