Molecule Details

MAR-TRE-1c920f6f-70 View Submission
Cc1cc(C)c(C#N)c(SCc2nnnn2-c2ccccc2)n1
Molecular Properties
SMILES:
Cc1cc(C)c(C#N)c(SCc2nnnn2-c2ccccc2)n1
MW: 322.1
Fraction sp3: 0.19
HBA: 7
HBD: 0
Rotatable Bonds: 4
TPSA: 80.28
cLogP: 2.84
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-8583738704
MolPort: MolPort-000-249-237

Dye 26

Cc1cc(C)c(C#N)c(SCC(N)=O)n1

MAR-TRE-0fda4e82-30
0.444

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Cc1cc(C)c(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-50
0.436

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Cc1cc(C)c(C#N)c(SCC(=O)OCc2ccccc2)n1

MAR-TRE-1c920f6f-81
0.429

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COc1ccc(CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-14ce9fd6-77
0.423

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Cc1cc(C)c(C#N)c(SCC(=O)NCC(=O)O)n1

MAR-TRE-a3327163-11
0.412

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Cc1cc(C)c(C#N)c(SCC(=O)c2cccs2)n1

MAR-TRE-1c920f6f-53
0.410

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Cc1cc(C)c(C#N)c(SCc2ccc(Cl)nc2)n1

MAR-TRE-14ce9fd6-57
0.407

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Cc1cc(C)c(C#N)c(SCC(=O)OC(C)C)n1

MAR-TRE-a3327163-21
0.405

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(C(N)=O)cc2)n1

MAR-TRE-1c920f6f-20
0.402

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COc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-1c920f6f-94
0.393

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Cc1cc(C)c(C#N)c(SCc2ccc3c(c2)OCO3)n1

MAR-TRE-14ce9fd6-23
0.388

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C=COC(=O)CSc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-25
0.383

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COC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-8
0.383

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CCc1nnc(NC(=O)CSc2nc(C)cc(C)c2C#N)s1

MAR-TRE-a3327163-80
0.379

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Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1

MAR-TRE-1c920f6f-29
0.376

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COc1ccc(NC(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-a3327163-88
0.375

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CC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-1c920f6f-100
0.375

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CCOC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-6
0.369

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

MAR-TRE-1c920f6f-95
0.363

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Cc1cc(C)c(C#N)c(SCCN2CCOCC2)n1

MAR-TRE-a3327163-41
0.357

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1

MAR-TRE-a3327163-29
0.356

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Cc1cc(C)c(C#N)c(Sc2ncnc3c2nnn3Cc2ccccc2)n1

LON-WEI-4d77710c-73
0.347

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Cc1cc(C)c(C#N)c(Sc2ncnc3c2nnn3Cc2ccccc2)n1

LON-WEI-5e7d1b3e-73
0.347

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COCc1cc(C)nc(SCc2ccccc2)c1C#N

MAR-TRE-1c920f6f-14
0.337

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COCc1cc(C)nc(SCC(=O)NCc2ccccc2)c1C#N

MAR-TRE-a3327163-30
0.293

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COCc1cc(C)nc(SCC(=O)O)c1C#N

MAR-TRE-6c5ef77a-18
0.291

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COCc1cc(C)nc(SCCOc2ccccc2)c1C#N

MAR-TRE-a3327163-72
0.287

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Cc1cc(C)c(C#N)c(SC2CCCCC2=O)n1

MAR-TRE-14ce9fd6-53
0.284

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COCc1cc(C)nc(SCC(=O)Nc2ccccc2O)c1C#N

MAR-TRE-a3327163-18
0.277

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COCc1cc(C)nc(SCC(=O)OC(C)C)c1C#N

MAR-TRE-6c5ef77a-5
0.269

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COCc1cc(C)nc(SCc2ccc(Cl)cc2)c1C#N

MAR-TRE-0fda4e82-23
0.269

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COCc1cc(C)nc(SCC(=O)NC(C)(C)C)c1C#N

MAR-TRE-6c5ef77a-9
0.266

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COCc1cc(C)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-17
0.260

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CCCSc1nc(C)cc(COC)c1C#N

MAR-TRE-0fda4e82-69
0.256

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COCc1cc(C)nc(SCC(=O)Nc2ccc(F)cc2)c1C#N

MAR-TRE-6c5ef77a-32
0.255

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Cc1ccc(C#N)c(SCC(=O)O)n1

MAR-TRE-a3327163-24
0.253

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CCc1nc(SCc2nc3ccccc3[nH]2)c(C#N)cc1C

MAR-TRE-1c920f6f-61
0.253

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CCc1nc(SCC(=O)OCc2ccccc2)c(C#N)cc1C

MAR-TRE-1c920f6f-96
0.253

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.250

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COC(=O)COc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-60
0.250

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COCc1cc(C)nc(SCC(=O)Nc2ncc(C)s2)c1C#N

MAR-TRE-6c5ef77a-29
0.243

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Cc1cc(-c2ccccc2)nc(SCc2ccc(C#N)cc2)n1

MAR-TRE-14ce9fd6-41
0.242

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Cc1ccc(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-65
0.241

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N#Cc1ccc(-c2ccccc2)nc1SCc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-48
0.240

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COCc1cc(C)nc(SCC(=O)NC2CCCCC2C)c1C#N

MAR-TRE-0fda4e82-53
0.236

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COCc1cc(C)nc(SCC(=O)Nc2nc(C)cs2)c1C#N

MAR-TRE-6c5ef77a-28
0.235

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COCc1cc(C)nc(SCC(=O)N2CC(C)CC(C)C2)c1C#N

MAR-TRE-0fda4e82-8
0.235

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COC(=O)c1ccc(COc2nc(C)cc(C)c2C#N)o1

MAR-TRE-a3327163-79
0.235

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

MAR-TRE-0fda4e82-84
0.235

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CN1CCc2nc(SCc3cccnc3)c(C#N)cc2C1

MAR-TRE-0fda4e82-46
0.233

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COCc1cc(C)nc(SCC(=O)NC2CCCCC2)c1C#N

MAR-TRE-0fda4e82-42
0.233

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Cc1cc(SCc2ccc(C#N)cc2)nc2ccccc12

MAR-TRE-14ce9fd6-47
0.232

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CC(C)CCNC(=O)c1nc(Cc2ccccc2)n(-c2ccccc2)n1

AAR-UNI-c25c2f1e-23
0.230

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Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.230

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COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.229

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Cc1nc(SCC(N)=O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-22
0.229

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Cc1nc(SCC(=O)O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-21
0.229

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CC(=O)c1cc(C#N)c(SCc2ccccn2)nc1C

MAR-TRE-0fda4e82-12
0.227

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CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.226

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Cn1nnnc1SCC#N

MAR-TRE-6c5ef77a-90
0.224

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CC(=O)c1cc(CSc2nc(-c3cccs3)ccc2C#N)cs1

MAR-TRE-14ce9fd6-83
0.223

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CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-47
0.223

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CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-f5c2d31c-6
0.223

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Cc1cc(=O)[nH]c(CN2C[C@@H]3CC[C@H](C2)N3Cc2ccccc2)n1

JAR-KUA-8c13982c-13
0.222

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CCC(C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1)c1ccccc1

MAT-POS-b5746674-123
0.221

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Cc1ccncc1C1C(=O)N(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-df342a3f-2
0.220

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COc1ccc(NC(=O)CSc2nc(C)c(C)cc2C#N)cc1

MAR-TRE-a3327163-82
0.220

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COc1cccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c1

MAR-TRE-0fda4e82-59
0.219

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COc1ccc(C(=O)CSc2nc(C)ccc2C#N)cc1OC

MAR-TRE-0fda4e82-82
0.219

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Cn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O

MAR-TRE-14ce9fd6-25
0.218

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

MAR-TRE-6c5ef77a-48
0.216

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CN1CCc2nc(SCC(=O)NC(C)(C)C)c(C#N)cc2C1

MAR-TRE-6c5ef77a-27
0.216

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Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)C(c2ccccc2)c2ccccc2)n1

MAT-POS-b5746674-124
0.216

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CCc1nc(SCC(=O)c2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-40
0.214

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

MAR-TRE-0fda4e82-31
0.214

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1F

MAR-TRE-1c920f6f-30
0.214

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N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1nccs1

MAR-TRE-0fda4e82-63
0.214

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

MAR-TRE-6c5ef77a-31
0.213

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

MAR-TRE-0fda4e82-56
0.213

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Cc1cc(O)nc(SCc2cccc(C#N)c2)n1

MAR-TRE-1c920f6f-31
0.213

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Cn1c(SCc2ccc(C#N)cc2Cl)nc2ccccc21

MAR-TRE-14ce9fd6-58
0.212

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Cc1nc(SCC(=O)C2CC2)c(C#N)c(C)c1C

MAR-TRE-14ce9fd6-2
0.211

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CSc1nc(N)nc(SCc2cccnc2)c1C#N

MAR-TRE-a3327163-67
0.211

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N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2

MAR-TRE-14ce9fd6-40
0.210

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CCOC(=O)CSc1ncc2c(c1C#N)CCC2

MAR-TRE-0fda4e82-6
0.206

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CCc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-33
0.206

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CCc1nc(SCC(=O)NCCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-24
0.206

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COC(=O)CSc1nc(C)c(C)c(C)c1C#N

MAR-TRE-0fda4e82-19
0.205

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Cc1ccc2[nH]c(CSc3nc(C)ccc3C#N)nc2c1

MAR-TRE-1c920f6f-86
0.204

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N#Cc1ccc(CSc2nnc(-c3ccccc3)o2)cc1

MAR-TRE-14ce9fd6-34
0.202

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COc1cccc2c(C)cc3nnc(SCC#N)n3c12

MAR-TRE-1c920f6f-67
0.202

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CC(=O)c1cc(C#N)c(SCC(=O)Nc2nccs2)nc1C

MAR-TRE-6c5ef77a-68
0.202

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CCc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-76
0.202

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CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-36
0.202

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CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCC3)s1

MAR-TRE-0fda4e82-68
0.202

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Cc1nc(-c2c(C#N)n(-c3cccnc3)c(=O)n2-c2cccc(F)c2)co1

STE-UNK-28609fce-1
0.202

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CCNc1ncc(C#N)cc1Oc1c(C)n(C)n(-c2ccccc2)c1=O

GAB-REV-df64cf17-14
0.202

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

MAR-TRE-6c5ef77a-74
0.200

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CSc1nc(N)nc(SCC(=O)c2ccc(Cl)s2)c1C#N

MAR-TRE-a3327163-17
0.200

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CCOC(=O)CSc1nc2c(cc1C#N)CCCC2

MAR-TRE-1c920f6f-17
0.200

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 14:19:17 +0000