Molecule Details

COc1ccc(N2CCCC2=O)cc1NC(C)=O
Check Availability on Manifold
Molecular Properties
SMILES:
COc1ccc(N2CCCC2=O)cc1NC(C)=O
MW: 248.12
Fraction sp3: 0.38
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 58.64
cLogP: 1.78
Covalent Warhead:
Covalent Fragment: ✔️

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

LON-WEI-8f408cad-3

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CC(=O)Nc1cc(N2CCCC2=O)ccc1C

MAK-UNK-c8c8f7e2-41
0.583

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CC(=O)Nc1cc(N2CCCC2=O)ccc1C

MAK-UNK-7a704a63-18
0.583

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CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-6435e6c2-4
0.476

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COc1cc(NC(C)=O)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-23
0.470

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COc1ccc(NC(C)=O)cc1N1CCCC1=O

MAK-UNK-7a704a63-22
0.463

View
CC(=O)Nc1cc(N2CCCC2=O)ccn1

MAK-UNK-7a704a63-7
0.455

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CC(=O)Nc1cc(N2CCCC2=O)ccn1

MAK-UNK-c8c8f7e2-12
0.455

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CC(=O)Oc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-1
0.446

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COc1c(NC(C)=O)cccc1N1CCCC1=O

MAK-UNK-7a704a63-21
0.426

View
COc1c(NC(C)=O)cccc1N1CCCC1=O

MAK-UNK-c8c8f7e2-37
0.426

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-15
0.424

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CC(=O)Nc1cc(C)cc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-40
0.424

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CC(=O)Nc1cc(C)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-17
0.424

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-8
0.424

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CC(=O)N(Cl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-4
0.418

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CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-11
0.418

View
CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-2
0.418

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CNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-16
0.406

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CC(=O)Cc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-20
0.403

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CC(=O)Nc1cccc(N2CCCC2=O)c1C

MAK-UNK-c8c8f7e2-36
0.403

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CC(=O)Nc1cccc(N2CCCC2=O)c1C

MAK-UNK-7a704a63-19
0.403

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CC(=O)Nc1cc(O)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-20
0.403

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CCC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-9
0.400

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CC(=O)Nc1cncc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-11
0.397

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CC(=O)Sc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-3
0.397

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CC(=O)Nc1cncc(N2CCCC2=O)c1

MAK-UNK-7a704a63-6
0.397

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CCNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-17
0.389

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C=CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-10dfa458-3
0.380

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

LON-WEI-8f408cad-1
0.380

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N#CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-10dfa458-22
0.380

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

AAR-POS-0daf6b7e-11
0.380

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-10
0.380

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CC(=O)C(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-6
0.375

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CC(=O)N(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-5
0.370

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CSc1c(NC(C)=O)cccc1N1CCCC1=O

MAK-UNK-c8c8f7e2-38
0.366

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O=C(NCCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-18
0.365

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CC(=O)Nc1ccnc(N2CCCC2=O)c1

MAK-UNK-7a704a63-5
0.362

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CC(=O)Nc1ccnc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-10
0.362

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COC(C)C(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-31
0.361

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CC(=O)Nc1cccc(N2CCCC2=O)n1

MAK-UNK-c8c8f7e2-9
0.357

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CC(=O)Nc1cccc(N2CCCC2=O)n1

MAK-UNK-7a704a63-4
0.357

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CC(=O)Nc1ccc(C)c(N2CCCC2=O)c1

MAK-UNK-7a704a63-16
0.357

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CC(=O)Nc1ccc(C)c(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-39
0.357

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C[C@H]1C[C@H](C(=O)Nc2ccc(N3CCCC3=O)cn2)CCN1

MAR-TRE-7f7bb9f0-31
0.354

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CC(O)C(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-34
0.352

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COC(C)C(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-32
0.351

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C[C@H](N)C(=O)Nc1ccc(N2CCCC2=O)cn1

MAR-TRE-67513f76-4
0.351

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CC(=S)N(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-8
0.351

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COC(=O)c1cccc(NS(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-3
0.349

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CC(=S)C(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-7
0.347

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O=C(Nc1ccc(N2CCCC2=O)cn1)C1CCNCC1

MAR-TRE-7f7bb9f0-54
0.346

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CC(=O)N1CCN(C(C(=O)Nc2cccc(N3CCCC3=O)c2)c2cccs2)CC1

MAK-UNK-902cc841-3
0.345

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O=C(CCl)Nc1ccc(C(=O)Oc2cccc(N3CCCC3=O)c2)cc1

MAK-UNK-1e8f9e3c-6
0.341

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CS(=O)(=O)Nc1cccc(C(=O)Oc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-7
0.337

View
COC(=O)c1cccc(NS(=O)(=O)C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-2
0.337

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CCC(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-33
0.333

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CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-1e8f9e3c-1
0.329

View
CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-6
0.329

View
COC(=O)c1cccc(NS(=O)(=O)CC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-1
0.326

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CC(=O)Nc1cccc(N2CCCC2=S)c1

MAK-UNK-c8c8f7e2-30
0.324

View
CS(=O)(=O)Nc1cccc(C(=O)OC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-5
0.322

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O=C(Cc1cccc(N2CCCC2=O)c1)Nc1cccnc1

MAR-TRE-2fd8122f-39
0.321

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CC(=O)N1CCN(C(C(=O)Nc2cccc(N3CCCC3=O)c2)c2ccsc2)CC1

MAK-UNK-902cc841-4
0.319

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O=C(CCl)Nc1ccccc1C(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-1e8f9e3c-4
0.318

View
CN(c1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1)S(C)(=O)=O

MAK-UNK-1e8f9e3c-2
0.318

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O=C(CCl)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-1e8f9e3c-3
0.318

View
O=C(CCl)Nc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1

MAK-UNK-1e8f9e3c-5
0.318

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CC(NC(=O)c1cncnc1)c1cccc(N2CCCC2=O)c1

MAR-TRE-799db12b-49
0.314

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CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-4
0.309

View
N#CS(=O)(=O)Nc1cccc(C(=O)Oc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-10dfa458-23
0.308

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O=C(NCc1cccc(N2CCCC2=O)c1)c1cncnc1

MAR-TRE-799db12b-69
0.306

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N#CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-10dfa458-25
0.300

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CC(=O)Nc1cccc(N2CC(C)CC2=O)c1

MAK-UNK-c8c8f7e2-43
0.284

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N#CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-10dfa458-32
0.283

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CC(=O)N1CCN(C(O)c2cccs2)CC1c1cccc(N2CCCC2=O)c1

DOU-UNK-b5326f8f-9
0.281

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O=C1CCCN1c1cccc(C2c3ccccc3C(c3ccccc3)CN2C(=O)CCl)c1

DAV-CRI-8c8dd668-1
0.281

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CC(=O)Nc1cccc(N2CCC(C)C2=O)c1

MAK-UNK-c8c8f7e2-42
0.280

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COc1ccncc1NC(=O)CN1CCN(C(C)=O)CC1

BEN-DND-6de5dfa0-21
0.272

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CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-7a704a63-2
0.270

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CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-c8c8f7e2-14
0.270

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CC(NC(=O)Nc1cccc(N2CCCCC2=O)c1)c1ccn[nH]1

BAR-COM-0f94fc3d-53
0.269

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CCOc1cnc(-c2cnccc2C)cc1-c1cccc(N2CCCC2=O)c1

BEN-VAN-5787f7d3-12
0.268

View
CC(=O)Nc1cccc(N2CNCC2=O)c1

MAK-UNK-c8c8f7e2-13
0.267

View
CC(=O)Nc1cccc(N2CNCC2=O)c1

MAK-UNK-7a704a63-3
0.267

View
COc1ccc(OC)c(NC(=O)CN2C(=O)CSc3ncccc32)c1

MAR-TRE-7f7bb9f0-88
0.260

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Cc1ccncc1-c1ccc(=O)n(-c2cccc(N3CCCC3=O)c2)c1

BEN-VAN-5787f7d3-10
0.258

View
O=C(NCc1cccc(N2CCCCC2=O)c1)c1cncnc1

MAR-TRE-9d18ae8c-65
0.256

View
Cc1cc(F)nc(F)c1-c1ccc(=O)n(-c2cccc(N3CCCC3=O)c2)c1

BEN-VAN-5787f7d3-1
0.255

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COc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-3
0.253

View
Nc1ccc(NC(=O)Cc2csc(N3CCCC3=O)n2)cn1

MAR-TRE-67513f76-35
0.253

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CCc1cnc(-c2cnccc2C)cc1-c1cccc(N2CCCC2=O)c1

BEN-VAN-5787f7d3-11
0.253

View
COc1ccc(C)cc1NC(=O)Cn1c(=O)c2cc(C)nn2c2ncccc21

MAR-TRE-4b834d9a-83
0.250

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O=C1CCCN1c1cccc(-c2noc(-c3ccnc4[nH]ccc34)n2)c1

COM-UCB-1ef4e90e-23
0.248

View
COc1ccc(Cl)cc1NC(=O)CSc1nc(N)cc(O)n1

MAR-TRE-f5c2d31c-94
0.247

View
CC(=O)Nc1cccc(N2C(=O)CCC2C)c1

MAK-UNK-c8c8f7e2-44
0.247

View
CCOc1cc(-c2cnccc2C)cn(-c2cc(Cl)cc(N3CCCC3=O)c2)c1=O

BEN-VAN-5787f7d3-7
0.245

View
COc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)c(OC)c1

KEI-TRE-d5e2018a-49
0.245

View
COc1ccncc1NC(=O)C(C)(C)c1cc(F)cc(C#N)c1

BAR-COM-0f94fc3d-45
0.244

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COc1ccc(OC)c([C@H]2CCCN2C(=O)CCl)c1

MAR-TRE-6a44bbf2-82
0.241

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COC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-c8c8f7e2-28
0.237

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Discussion: