Molecule Details

MAR-TRE-14ce9fd6-61 View Submission
N#CCSCC(=O)Nc1ccccc1
Molecular Properties
SMILES:
N#CCSCC(=O)Nc1ccccc1
MW: 206.05
Fraction sp3: 0.2
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 52.89
cLogP: 1.88
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-9740869566
MolPort: MolPort-002-096-206

Aliphatic long chain

N#CCSCC(=O)Nc1ccc(Cl)cc1

MAR-TRE-a3327163-48
0.681

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N#CCSCC(=O)Nc1ccc(Br)cc1

MAR-TRE-14ce9fd6-68
0.646

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CCc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-14ce9fd6-59
0.633

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Cc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-14ce9fd6-78
0.633

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N#CCSCC(=O)Nc1ccc(F)cc1

MAR-TRE-a3327163-54
0.633

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COc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-a3327163-40
0.596

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.484

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.457

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Cc1ccc(Cl)cc1NC(=O)CSCC#N

MAR-TRE-14ce9fd6-51
0.419

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.396

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O=C(CN1CCNCC1)Nc1ccccc1

WIL-LEE-23e8b574-6
0.379

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C/C(O)=C(/C#N)C(=O)Nc1ccccc1

JOH-SUS-bab12148-1
0.370

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O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1

CUN-WAB-25b584ee-2
0.365

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O=C(CC(=O)N1CCOCC1)Nc1ccccc1

GIA-UNK-3f36037a-2
0.361

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O=C(CCl)CNC(=O)CC(=O)Nc1ccccc1

GIA-UNK-3f36037a-4
0.356

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O=C(Cc1cncc2ccccc12)Nc1ccccc1

DAR-DIA-23aa0b97-20
0.354

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N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(N)=O

MAR-TRE-0fda4e82-84
0.342

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CC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1

JOH-UNI-c7afdb96-12
0.339

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CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.338

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O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.333

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Cc1c(C(=O)Nc2ccccc2)cnc2nc(SCC#N)nn12

MAR-TRE-a3327163-66
0.333

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COc1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1

MAR-TRE-1c920f6f-97
0.329

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.328

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1

MAR-TRE-1c920f6f-47
0.324

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N#Cc1ccc(NC(=O)CSc2ccccn2)cc1

MAR-TRE-1c920f6f-75
0.324

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O=C(CCc1cnc(OP(=O)(O)O)nc1)Nc1ccccc1

LIL-FNM-e1865f24-1
0.324

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N#Cc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1

MAR-TRE-1c920f6f-65
0.320

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N#Cc1cccnc1SCC(=O)Nc1ccc(F)cc1

MAR-TRE-6c5ef77a-66
0.319

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

JAG-SYN-9c2cd0bd-8
0.318

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N#C/N=C(\Nc1ccccc1)Nc1cccnc1

SWA-SYN-59528602-3
0.317

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CC(Br)NC(=O)Nc1ccccc1

MAX-MCD-16e3709a-1
0.315

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NCCc1ccncc1CC(=O)Nc1ccccc1

DAR-DIA-03336633-15
0.313

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O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.312

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccs1

JOH-UNI-c7afdb96-3
0.312

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.311

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.310

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O=C(CSCc1nc(O)c2ccccc2n1)Nc1cccnc1

MAR-TRE-04c86cea-71
0.308

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COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.307

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Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.307

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

AHN-SAT-de2502ba-7
0.306

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O=C(CCCNC(=O)NCc1ccccc1Cl)Nc1ccccc1

AAR-UNI-c25c2f1e-71
0.306

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CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.305

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O=C(Nc1ccccc1)c1ccccc1O

CLI-UNI-032f7715-2
0.304

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COC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-76
0.303

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Cc1nc(N)nc(C)c1CC(=O)N1CCOCC1CC(=O)Nc1ccccc1

MAR-TRE-dab8f6ea-3
0.301

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O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1ccccc1

MAR-TRE-4b834d9a-81
0.301

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O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1ccccc1

MAR-TRE-b77b7921-58
0.301

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CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-40
0.300

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CCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-64
0.299

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O=C(Nc1ccccc1)NN(C(=O)CCl)c1ccccc1

TAT-ENA-80bfd3e5-23
0.297

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O=C(CNC(=O)Nc1ccccc1)NCc1ccc(Cn2cccn2)cc1

AAR-UNI-c25c2f1e-64
0.295

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CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N

MAR-TRE-6c5ef77a-74
0.293

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

JAG-SYN-9c2cd0bd-14
0.292

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

JAG-SYN-9c2cd0bd-4
0.292

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CC(C)c1ccc(CCC(=O)NCCC(=O)Nc2ccccc2)cc1

AAR-UNI-c25c2f1e-33
0.292

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CSc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-37
0.291

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O=C(CNC(=O)NCCc1nc2ccccc2[nH]1)Nc1ccccc1

AAR-UNI-c25c2f1e-52
0.291

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.291

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N#Cc1cc(C(=O)Nc2ccccc2)c(NC(=O)c2cncnc2)nc1SCC(=O)O

MAR-TRE-4f781e27-98
0.291

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O=C(Nc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-8
0.290

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N#Cc1ccc(NC(=O)CSc2cnn[nH]2)cc1

MAR-TRE-0fda4e82-11
0.290

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccc(Cl)c1

JOH-UNI-c7afdb96-4
0.290

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N#Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-14
0.290

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

LON-WEI-120e5cf5-15
0.288

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

MAR-TRE-6a44bbf2-86
0.288

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CSc1nsc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-32
0.288

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CCNc1ncc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-1
0.288

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CCCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-58
0.287

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CCOC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-72
0.287

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O=C(CNC(=O)NCCNC(=O)c1cccc(F)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-39
0.286

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N#Cc1cccnc1SCC(=O)Nc1cccc(F)c1

MAR-TRE-0fda4e82-47
0.286

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Cc1nnc(SCC(=O)Nc2ccc(C#N)cc2)s1

MAR-TRE-0fda4e82-81
0.286

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N#Cc1ccc(NC(=O)CSc2nnc[nH]2)cc1

MAR-TRE-0fda4e82-14
0.286

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N#Cc1cccnc1SCC(=O)Nc1cccc(Br)c1

MAR-TRE-1c920f6f-44
0.286

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N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.286

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NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-32
0.286

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C=C(C(=O)Nc1ccccc1)c1cccnc1

BEN-DND-031a96cc-8
0.286

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O=C(Nc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-66
0.284

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Cn1cnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-a3327163-53
0.282

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Cn1nnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-0fda4e82-56
0.282

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Cn1ccnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-a3327163-42
0.282

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O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-4
0.282

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N#Cc1cccc(CC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-5
0.282

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O=C(Nc1ccccc1)Nc1cccnc1Cl

SID-ELM-8b394441-3
0.281

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O=C(Nc1ccccc1)Nc1cccnc1F

SID-ELM-8b394441-1
0.281

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COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccccc3)c2=O)cc1

MAR-TRE-b77b7921-82
0.281

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

JAG-SYN-9c2cd0bd-7
0.279

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N#CCN(CC#N)C(=O)CSc1ccccc1

MAR-TRE-14ce9fd6-17
0.279

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O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.279

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N#Cc1ccc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)nc1

MAK-UNK-30aad1f1-17
0.278

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O=C(Nc1ccccc1)N(c1ccccc1)c1cccnc1

WIL-UNI-5578df48-6
0.277

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CC(=O)N(C(=O)Nc1ccccc1)c1cccnc1

DAR-DIA-fc970077-9
0.277

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.277

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O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1

AAR-UNI-c25c2f1e-51
0.275

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CC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc1C

MAR-TRE-0fda4e82-31
0.275

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O=C(CCCNC(=O)Nc1ccccc1)NCC(=O)NC1CC1

AAR-UNI-c25c2f1e-45
0.274

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N#Cc1cccnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1

MAR-TRE-6c5ef77a-46
0.273

View
O=C(Nc1ccccc1)N(Cc1ccccc1)c1cccnc1

WIL-UNI-5578df48-8
0.271

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Cc1ccnc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-43
0.270

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N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.270

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 15:42:23 +0000