Molecule Details

MAR-TRE-1c920f6f-67 View Submission
COc1cccc2c(C)cc3nnc(SCC#N)n3c12
Molecular Properties
SMILES:
COc1cccc2c(C)cc3nnc(SCC#N)n3c12
MW: 284.07
Fraction sp3: 0.21
HBA: 6
HBD: 0
Rotatable Bonds: 3
TPSA: 63.21
cLogP: 2.82
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7759901203
MolPort: MolPort-004-932-920

multiple aromatic rings

COc1cccc2c(C)cc(SCC#N)nc12

MAR-TRE-1c920f6f-36
0.408

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Cc1cc(SCC#N)nc2c(C)cccc12

MAR-TRE-14ce9fd6-89
0.338

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Cn1nnnc1SCC#N

MAR-TRE-6c5ef77a-90
0.294

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Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.291

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CCOc1cc(-c2nnn(CC#N)n2)ccc1OC

MAR-TRE-a3327163-96
0.264

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Cc1cc2c(=O)n(C)c(SCC#N)nc2s1

MAR-TRE-0fda4e82-35
0.244

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Cc1cc(C)c2nc(SCC#N)cc(C)c2c1

MAR-TRE-14ce9fd6-88
0.244

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COc1ccc(-c2nnn(CC#N)n2)cc1OC

MAR-TRE-a3327163-99
0.241

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Cn1c(=O)c2c(nc(SCC#N)n2C)n(C)c1=O

MAR-TRE-6c5ef77a-30
0.232

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COc1cccc(Cn2ccn(Cc3cccc(OC)c3OC)c2=[Au+]Cl)c1OC

MAR-TRE-d3c2bf0e-68
0.220

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

MAR-TRE-14ce9fd6-77
0.218

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

MAR-TRE-0fda4e82-82
0.217

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COc1cc(CO)c(Br)cc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-83
0.217

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Cc1ccc2[nH]c(SCC#N)nc2c1

MAR-TRE-1c920f6f-52
0.217

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

MAR-TRE-a3327163-40
0.217

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

MAR-TRE-a3327163-8
0.216

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COc1ccc(N(C(=O)c2cccc(C#N)c2)C(C(=O)NCCN(C)C)c2nn(C)c3ccccc23)cc1OCCO

WIL-UNI-0732ac76-1
0.215

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Cc1cccc2c(=O)[nH]c(CC#N)nc12

MAR-TRE-1c920f6f-92
0.214

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COc1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1

MAR-TRE-14ce9fd6-28
0.214

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CCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12

MAR-TRE-a3327163-39
0.212

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

MAR-TRE-6c5ef77a-17
0.212

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C=CCn1c(SCC#N)nc2sc(CC)cc2c1=O

MAR-TRE-0fda4e82-17
0.211

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

MAR-TRE-6c5ef77a-47
0.210

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

MAR-TRE-f5c2d31c-6
0.210

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Cc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-0fda4e82-15
0.209

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COCc1cc(C)nc(SCc2ccccc2)c1C#N

MAR-TRE-1c920f6f-14
0.209

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Cc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-78
0.208

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COc1ccc(Cn2ccn(Cc3ccc(OC)c(OC)c3)c2=[Au+]Cl)cc1OC

MAR-TRE-d3c2bf0e-69
0.207

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N#Cc1ccccc1OCCn1cncn1

MAR-TRE-0fda4e82-95
0.207

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1C

MAR-TRE-14ce9fd6-27
0.206

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

MAR-TRE-0fda4e82-47
0.206

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

MAR-TRE-0fda4e82-59
0.206

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.205

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COc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-a3327163-78
0.205

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

MAR-TRE-1c920f6f-94
0.204

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Cc1cc(SCc2ccc(C#N)cc2)nc2ccccc12

MAR-TRE-14ce9fd6-47
0.204

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

MAR-TRE-14ce9fd6-25
0.204

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COc1ccccc1OCCN1C(=O)C(=O)c2cc(Br)cc(C)c21

LOR-NOR-30067bb9-4
0.204

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Cc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-63
0.202

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CCc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-a3327163-13
0.202

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Cc1cc(C)c(C#N)c(SCc2nnnn2-c2ccccc2)n1

MAR-TRE-1c920f6f-70
0.202

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

MAR-TRE-1c920f6f-30
0.200

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CCOC(=O)CC(=O)CSc1nccc(N(C)C)c1C#N

MAR-TRE-6c5ef77a-37
0.200

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COc1cccc(CSc2nc3c(cc2C#N)CCC3)c1

MAR-TRE-14ce9fd6-90
0.198

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COc1cccc(Cn2nccc2NC(=O)c2cncnc2)c1OC

MAR-TRE-a9136c7b-10
0.198

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N#Cc1cccc(CSc2nnc(-c3ccncc3)o2)c1

MAR-TRE-1c920f6f-34
0.198

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

MAR-TRE-1c920f6f-31
0.198

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N#CCCn1cc(CO)c(-c2ccc(F)cc2)n1

MAR-TRE-a3327163-85
0.198

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

MAR-TRE-6c5ef77a-67
0.196

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

MAR-TRE-a3327163-88
0.196

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

MAR-TRE-14ce9fd6-43
0.196

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

MAR-TRE-a3327163-6
0.196

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COc1ccc(-c2cc(O)n(CCC#N)n2)cc1

MAR-TRE-a3327163-63
0.195

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

MAR-TRE-14ce9fd6-59
0.195

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

MAR-TRE-14ce9fd6-78
0.195

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

MAR-TRE-a3327163-54
0.195

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Cc1sc2nc(SCc3cccc(C#N)c3)n(C)c(=O)c2c1C

MAR-TRE-14ce9fd6-16
0.194

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

MAR-TRE-a3327163-30
0.194

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

MAR-TRE-0fda4e82-30
0.193

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COc1cccc(CSc2nc3c(cc2C#N)CCCCC3)c1

MAR-TRE-14ce9fd6-93
0.192

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COc1ccccc1OCCC(=O)Nc1cncc2ccccc12

MAR-UCB-f313ec4d-3
0.192

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

MAR-TRE-1c920f6f-53
0.191

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

MAR-TRE-0fda4e82-6
0.191

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

MAR-TRE-14ce9fd6-51
0.191

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COc1ccc(C(C)=O)cc1CSCCC#N

MAR-TRE-14ce9fd6-60
0.191

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1Cl

MAR-TRE-1c920f6f-26
0.190

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COc1ccc(-c2nc(-c3cccs3)cn2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-8
0.190

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COc1cc2nnc(CC(=O)NCc3ccn(C)c3)n2cc1OC

ALP-POS-c0ee8219-5
0.190

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

MAR-TRE-0fda4e82-23
0.189

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N#CCSc1ncnc2c1oc1ccccc12

MAR-TRE-0fda4e82-7
0.189

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COc1cccc(-c2nc(CC#N)n[nH]2)c1

MAR-TRE-0fda4e82-65
0.189

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N#Cc1ccccc1OCCCn1cncn1

MAR-TRE-0fda4e82-71
0.189

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Cc1nc(SCC#N)c2c(C)c(C)sc2n1

MAR-TRE-1c920f6f-40
0.188

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Cc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-1c920f6f-79
0.188

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CCC(=O)Nc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-11
0.188

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COc1ccc(Cl)cc1CC(=O)Nn1cnc2ccccc21

MAT-POS-3b92565d-10
0.188

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Cc1cc(Cl)ccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-6c5ef77a-96
0.188

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COCCNc1oc(-c2cccc(C)c2)nc1C#N

MAR-TRE-1c920f6f-87
0.188

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COc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1OC

LOR-NOR-30067bb9-7
0.188

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COc1ccccc1OCCNC(=O)c1c(C#N)c(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-25
0.187

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COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-8
0.187

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N#Cc1ccccc1OCCCCn1cncn1

MAR-TRE-a3327163-69
0.187

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-29
0.186

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.186

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.186

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COc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1OC

MAR-TRE-f5c2d31c-91
0.186

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

MAR-TRE-1c920f6f-81
0.186

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Cc1nn(CC(O)c2cc(Cl)ccc2Cl)c(=O)c2ccccc12

UNK-UNK-2ede4078-41
0.186

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Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.186

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N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.185

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COc1ccccc1OCCC(=O)Nc1cc(=O)[nH]c2ccccc12

MAR-UCB-f313ec4d-1
0.184

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COc1cccc(-c2nccn2-c2ccc(-c3nnc(C)[nH]3)cc2)c1OC

MAT-POS-ea426761-59
0.184

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COc1ccccc1N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1

BEN-DND-7e92b6ca-13
0.184

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COc1ccc(CCn2c(=O)c3ncccc3n(Cc3cccc(F)c3)c2=O)cc1OC

MAR-TRE-b77b7921-21
0.184

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COc1ccccc1N1CCN(C(=O)c2cc(-c3cccnc3)nc3ccccc23)CC1

JAR-KUA-8c13982c-10
0.184

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CCc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-54
0.184

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CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1

PAT-UNK-b2d83456-1
0.184

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CCCSc1nc(C)cc(COC)c1C#N

MAR-TRE-0fda4e82-69
0.184

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Cc1sc2nc(SCC#N)[nH]c(=O)c2c1C

MAR-TRE-1c920f6f-33
0.184

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COCCCNc1oc(-c2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-86
0.184

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Discussion:

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