Molecule Details

MAR-TRE-1c920f6f-92 View Submission
Cc1cccc2c(=O)[nH]c(CC#N)nc12
Molecular Properties
SMILES:
Cc1cccc2c(=O)[nH]c(CC#N)nc12
MW: 199.07
Fraction sp3: 0.18
HBA: 3
HBD: 1
Rotatable Bonds: 1
TPSA: 69.54
cLogP: 1.3
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1436438164
MolPort: MolPort-000-696-071

Cc1cc(SCC#N)nc2c(C)cccc12

MAR-TRE-14ce9fd6-89
0.358

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CN(CC(=O)NCc1nc2ccccc2c(=O)[nH]1)Cc1cccnc1

MAR-TRE-c8530538-92
0.258

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N#Cc1cnc(SCc2nc3ccccc3c(=O)[nH]2)nc1N

MAR-TRE-a3327163-9
0.244

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N#CCc1nnc(-c2cccc(Cl)c2)[nH]1

MAR-TRE-1c920f6f-88
0.239

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Cc1ccnc2[nH]c(CCc3ccnc(-c4cccc(C#N)c4)c3)nc12

WAR-XCH-bdd24732-12
0.237

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Cc1cc2c(=O)[nH]c(CSCC(=O)NCc3cccnc3)nc2s1

MAR-TRE-fd17a9b8-80
0.234

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COc1cccc2c(C)cc(SCC#N)nc12

MAR-TRE-1c920f6f-36
0.234

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Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.233

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CN(Cc1nc2ccccc2c(=O)[nH]1)c1nccc(-c2cccnc2)n1

MAR-TRE-c8530538-55
0.228

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Cc1cccn2c(CC(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cnc12

MAR-TRE-c8530538-73
0.227

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CC(C)c1nc(CC#N)n[nH]1

MAR-TRE-6c5ef77a-52
0.226

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

MAR-TRE-a3327163-60
0.222

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

MAR-TRE-0fda4e82-65
0.218

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N#Cc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1

MAR-TRE-14ce9fd6-13
0.217

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O=c1[nH]c(Cc2cccc(Cl)c2)nc2cnccc12

JOH-UNI-61f30276-1
0.217

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

MAR-TRE-14ce9fd6-88
0.216

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CCc1nc(SCC(=O)Nc2cccc(C)c2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-67
0.215

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CC(Sc1ccccn1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1

MAR-TRE-c8530538-50
0.215

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COc1cccc2c(C)cc3nnc(SCC#N)n3c12

MAR-TRE-1c920f6f-67
0.214

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

MAR-TRE-1c920f6f-33
0.213

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Cc1cc2c(=O)[nH]c(CSCC(=O)Nc3cccnc3)nc2s1

MAR-TRE-04c86cea-96
0.213

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Cc1ccc(Nc2nc(N)nc(CC#N)n2)cc1

MAR-TRE-1c920f6f-24
0.211

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CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cnn2ccccc12

MAR-TRE-c8530538-86
0.211

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O=c1[nH]c(Cc2cccc(S(F)(F)(F)(F)F)c2)nc2cnccc12

JOH-UNI-abfda500-2
0.209

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O=c1[nH]c(Cc2cccc(S(F)(F)(F)(F)F)c2)nc2cnccc12

JOH-UNI-61f30276-3
0.209

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CCc1nc(SCC(=O)Nc2ccccc2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-60
0.209

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N#CCNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-0fda4e82-3
0.207

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O=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2cnccc12

JOH-UNI-abfda500-1
0.207

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O=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2cnccc12

JOH-UNI-61f30276-2
0.207

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CCc1nc(SC(C)C(=O)Nc2ccccc2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-85
0.207

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CCNC(=O)c1ccc(NCc2nc3ccccc3c(=O)[nH]2)nc1

MAR-TRE-c8530538-26
0.207

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Cn1ncc2c(=O)[nH]c(CCC(=O)Nc3cccnc3)nc21

MAR-TRE-2fd8122f-80
0.207

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Cc1nc(C)c(CC(=O)NC(C)Cc2cccnc2)c(=O)[nH]1

MAR-TRE-c8530538-66
0.205

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Cc1nc(C#N)n(C)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-24
0.205

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CCC(=O)NCCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1

JUA-UNI-b93289a4-5
0.204

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N#CCN1C(=O)c2ccccc2S1(=O)=O

MAR-TRE-1c920f6f-48
0.203

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Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.200

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C=CC(=O)NCCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1

JUA-UNI-a9dfaed1-5
0.200

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

MAR-TRE-a3327163-36
0.200

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CCNC(=O)c1ccc(NCCc2nc3ccccc3c(=O)[nH]2)nc1

MAR-TRE-c8530538-16
0.200

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O=C(NCc1nc2ccccc2c(=O)[nH]1)C1CC(=O)N(Cc2ccncc2)C1

MAR-TRE-c8530538-4
0.198

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CCOc1ncccc1C(=O)NCCc1nc2ccccc2c(=O)[nH]1

MAR-TRE-c8530538-97
0.198

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N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.197

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.196

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CCc1nc(SCC(=O)Nc2cccc3ccccc23)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-70
0.196

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CCc1nc(C)c(CC(=O)N(C)Cc2ccc3ncccc3c2)c(=O)[nH]1

MAR-TRE-c8530538-89
0.196

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Cc1nc(C)c(CC(=O)NCc2cccn3nccc23)c(=O)[nH]1

MAR-TRE-c8530538-8
0.196

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CSc1ccccc1C(=O)Nc1nc(=O)c2ccccc2[nH]1

MAT-POS-ea426761-14
0.195

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Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-38
0.195

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Cc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-0fda4e82-15
0.195

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Cc1ccnc2[nH]c(CC3(c4cccnc4)CCCCC3)nc12

WAR-XCH-b0339bbe-1
0.193

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N#Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCCC3)cc1

MAR-TRE-14ce9fd6-21
0.193

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Cn1c(SCc2cccc(C#N)c2)nc2sc3c(c2c1=O)CCC3

MAR-TRE-14ce9fd6-10
0.192

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CCOC(=O)c1csc(CC#N)n1

MAR-TRE-6c5ef77a-87
0.192

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Cc1ccnc2[nH]c(CC3CC4CC3CN4C(=O)CCl)nc12

MAK-UNK-3e0761f8-6
0.191

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

MAR-TRE-14ce9fd6-25
0.191

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Cc1cc(=O)[nH]c(CCNC(=O)Cc2ncccc2C)n1

MAR-TRE-c8530538-35
0.191

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Cc1cc(C#N)c(C)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-23
0.191

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N#CCCN(Cc1cccnc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-17
0.190

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COCCNc1oc(-c2ccccc2C)nc1C#N

MAR-TRE-1c920f6f-84
0.190

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N#Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1

MAR-TRE-14ce9fd6-33
0.190

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Cc1cc(SCc2ccc(C#N)cc2)nc2ccccc12

MAR-TRE-14ce9fd6-47
0.190

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Cc1ccnc2[nH]c(Cc3ccc4ccccc4c3)nc12

ALV-UNI-7ff1a6f9-48
0.190

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Cn1c(=O)c2ccccc2n(CC#N)c1=O

MAR-TRE-0fda4e82-64
0.189

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CS(=O)(=O)Cc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-39
0.188

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.188

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N#CCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-a3327163-3
0.188

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CCc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-a3327163-13
0.188

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Cc1nc2c(c(=O)[nH]1)CCN(Cc1cc(O)c3cccc(F)c3n1)CC2

MAR-TRE-c8530538-3
0.188

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

SWA-SYN-59528602-1
0.188

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

IND-SYN-35527f5a-1
0.188

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

IND-SYN-8bc6954a-3
0.188

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CCOC(=O)CSc1nc(CC)c(C#N)c(=O)[nH]1

MAR-TRE-6c5ef77a-10
0.188

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

MAR-TRE-0fda4e82-35
0.188

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Cc1cc(F)cc(-c2cc(CCc3nc4c(C)ccnc4[nH]3)ccn2)c1

WAR-XCH-bdd24732-11
0.187

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Cc1ccc2[nH]c(SCC#N)nc2c1

MAR-TRE-1c920f6f-52
0.187

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CCNc1ccc(-c2cccc(=O)[nH]2)cn1

ANN-UNI-26382800-1
0.187

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N#CCc1nc(-c2cc3ccccc3oc2=O)cs1

MAR-TRE-1c920f6f-77
0.186

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

MAR-TRE-0fda4e82-40
0.186

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CCc1nc(C)c(CC(=O)NCCc2ccncc2)c(=O)[nH]1

MAR-TRE-c8530538-90
0.186

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COCCCNc1oc(-c2ccccc2C)nc1C#N

MAR-TRE-0fda4e82-87
0.186

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CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-60
0.186

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

ERI-UCB-ce40166b-25
0.186

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COC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-136
0.185

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Cc1nc(SCC(=O)Nc2cccc(O)c2)[nH]c(=O)c1CCO

MAR-TRE-fd17a9b8-12
0.185

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Cc1nc(CS(=O)(=O)CC(=O)c2cncc(C#N)c2C)[nH]c1C(F)(F)F

ABI-SAT-a53b70f8-5
0.185

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CC(C)C(NC(=O)c1nc2ccccc2c(=O)[nH]1)c1cccnc1

MAR-TRE-c8530538-76
0.185

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N#CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-5ecb6237-1
0.185

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CCc1nc(SCC(=O)NCc2ccco2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-2
0.185

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O=C(NCCc1nc2ccccc2c(=O)[nH]1)C(c1cccnc1)N1CCCC1

MAR-TRE-c8530538-10
0.184

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Cc1nc(CN(C)C(=O)NCC#N)cs1

MAK-UNK-be3f299e-1
0.184

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Cc1cccc(-c2nccn2CCc2nc(C)cc(=O)[nH]2)n1

MAR-TRE-c8530538-14
0.184

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Cc1nn(-c2nc3ccccc3s2)c(O)c1CCC#N

MAR-TRE-14ce9fd6-66
0.184

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N#Cc1ccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1

MAR-TRE-14ce9fd6-73
0.184

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CCc1nc(SC(C)C(=O)Nc2cccc(Cl)c2C)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-82
0.184

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O=C(c1nc2ccccc2c(=O)[nH]1)N1CC(O)C(Cc2ccccn2)C1

MAR-TRE-c8530538-68
0.184

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O=c1[nH]cccc1CNc1nc2ccccc2[nH]1

SWA-SYN-40d44a84-4
0.183

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Cc1nc2c(cc1C(=O)OC(C)C)c(=O)[nH]c(=O)n2Cc1ccccc1

MAT-POS-b5746674-131
0.183

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Cc1nc(C)c(CC(=O)N2CCN(Cc3ncccc3C)CC2)c(=O)[nH]1

MAR-TRE-c8530538-9
0.183

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CN(C)c1cncc(CN(C(=O)c2cc(=O)[nH]c3ccccc23)c2cccc(Cl)c2)c1

ALP-POS-ddb41b15-3
0.183

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Discussion:

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