Molecule Details

MAR-TRE-6c5ef77a-97 View Submission
Cc1nc(C)c(CC#N)s1
Molecular Properties
SMILES:
Cc1nc(C)c(CC#N)s1
MW: 152.04
Fraction sp3: 0.43
HBA: 3
HBD: 0
Rotatable Bonds: 1
TPSA: 36.68
cLogP: 1.83
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-6069292337
MolPort: MolPort-000-873-566

Cc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-78
0.267

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.263

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Cc1nc(N(CCC#N)CCC#N)sc1C(C)(C)C

MAR-TRE-0fda4e82-28
0.245

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

MAR-TRE-6c5ef77a-52
0.234

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

MAR-TRE-6c5ef77a-87
0.232

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

MAR-TRE-1c920f6f-40
0.224

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

MAK-UNK-be3f299e-1
0.220

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.205

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Cc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-63
0.203

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

MAR-TRE-1c920f6f-92
0.200

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

MAR-TRE-1c920f6f-33
0.197

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.195

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.195

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

MAR-TRE-1c920f6f-24
0.194

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Cc1nnc(SCc2ccc(C#N)cc2)s1

MAR-TRE-14ce9fd6-55
0.193

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Cc1ccc2nc(SCCC#N)nc(C)c2c1

MAR-TRE-14ce9fd6-54
0.190

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Cc1cc(C)nc(SCCCC#N)n1

MAR-TRE-0fda4e82-79
0.189

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CCOC(=O)c1sc(C)c(C#N)c1N

MAR-TRE-0fda4e82-66
0.185

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

MAR-TRE-0fda4e82-35
0.185

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.184

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CN(C)c1nc(SCC#N)nc(N(C)C)n1

MAR-TRE-6c5ef77a-91
0.184

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Cc1ccc2[nH]c(SCC#N)nc2c1

MAR-TRE-1c920f6f-52
0.183

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N#CCc1nc(-c2cc3ccccc3oc2=O)cs1

MAR-TRE-1c920f6f-77
0.183

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

MAR-TRE-14ce9fd6-66
0.181

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N#CCCS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-1c920f6f-72
0.176

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Cc1nc(SCC#N)c2c3c(sc2n1)CCC3

MAR-TRE-1c920f6f-18
0.176

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.175

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

MAR-TRE-a3327163-39
0.175

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

MAR-TRE-0fda4e82-21
0.175

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

MAR-TRE-0fda4e82-22
0.175

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COCc1c(Br)c(C)nc(OCC(=O)O)c1C#N

MAR-TRE-6c5ef77a-94
0.175

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Cc1nc(C)c(S(=O)(=O)NCC2CCCC3CC23)s1

JAR-KUA-41bd5a3d-3
0.174

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Cc1nnc(SCC(=O)Nc2sccc2C#N)s1

MAR-TRE-a3327163-50
0.174

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.174

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Cc1nc(SCC#N)c2c3c(sc2n1)CCCC3

MAR-TRE-1c920f6f-66
0.174

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CC(=O)CC(=O)c1nnc(C#N)s1

ABI-SAT-897caeb8-4
0.173

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N#CCNS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-1c920f6f-71
0.173

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Cc1sc2ncn(CCC#N)c(=O)c2c1C

MAR-TRE-1c920f6f-35
0.172

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.171

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CCOc1ccc2nc(SCCC#N)nc(C)c2c1

MAR-TRE-a3327163-22
0.171

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Cc1ccc(CCC(=O)C(C#N)c2nc3ccccc3s2)o1

MAR-TRE-a3327163-16
0.171

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COc1ccc(S(=O)(=O)NCC#N)cc1

MAR-TRE-0fda4e82-41
0.170

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CCNc1ncc(C#N)cc1Cc1nnc(C)s1

PET-SGC-f147f0b6-1
0.169

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CCc1nnc(NC(=O)CN(C)CCC#N)s1

MAR-TRE-6c5ef77a-19
0.169

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.167

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

MAR-TRE-a3327163-10
0.167

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Cc1nc(N)sc1CN1CCN(Cc2cccc(Cl)c2)C1=O

ALP-POS-91609ae9-2
0.167

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.167

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

MAR-TRE-a3327163-60
0.167

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

MAR-TRE-0fda4e82-65
0.167

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.167

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N#CCCN(CCC#N)c1nc2c(s1)CCCC2

MAR-TRE-1c920f6f-9
0.167

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N#CCc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-8
0.167

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CS(=O)(=O)CC#N

MAK-UNK-95198336-15
0.167

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

MAR-TRE-6c5ef77a-26
0.164

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

MAR-TRE-0fda4e82-17
0.164

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C[C@H]1NCCCC1c1ccnc(CC#N)c1

ABI-SAT-aa268ad7-9
0.164

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

MAR-TRE-0fda4e82-81
0.164

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.164

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

MAR-TRE-6c5ef77a-11
0.164

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N#CCSc1nc2ccc(N)cc2s1

MAR-TRE-6c5ef77a-39
0.164

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

MAR-TRE-1c920f6f-79
0.164

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

MAR-TRE-0fda4e82-19
0.164

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

MAR-TRE-a3327163-24
0.164

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Cc1ccc(S(=O)(=O)CCC#N)cc1C

MAR-TRE-14ce9fd6-94
0.164

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.164

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Cc1cc(C)[n+](C)c(C#N)n1

AAR-RCN-9f0de475-1
0.163

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.163

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.163

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C=CC(=O)N(c1ccc(CC#N)nc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-2
0.163

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CCNc1ncc(C#N)cc1N(C)c1ccc2nc(C)sc2c1

GAB-REV-df64cf17-11
0.163

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Cc1ccc(NC(=O)c2csc(CCN)n2)c(C)n1

MAR-TRE-9c797165-91
0.162

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CCOC(=O)COc1nc(C)c(Br)c(COC)c1C#N

MAR-TRE-6c5ef77a-99
0.162

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Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.161

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

MAR-TRE-6c5ef77a-48
0.161

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N#CCF

ABI-SAT-2adc218e-7
0.161

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

MAR-TRE-14ce9fd6-88
0.161

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CC(C(=O)O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-27
0.161

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.161

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

MAR-TRE-a3327163-37
0.161

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CSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-6c5ef77a-89
0.161

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.160

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.160

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.160

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Cn1nnnc1SCC#N

MAR-TRE-6c5ef77a-90
0.160

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Cc1cc(SC(C)C(=O)Nc2sc(C)c(C)c2C#N)ncn1

MAR-TRE-0fda4e82-33
0.160

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

MAR-TRE-6c5ef77a-31
0.159

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Cc1cc(SCC#N)nc2c(C)cccc12

MAR-TRE-14ce9fd6-89
0.159

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

MAR-TRE-a3327163-62
0.159

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CCc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-54
0.159

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Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.158

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Cc1ccc(S(=O)(=O)NC(=O)CC#N)cc1

MAR-TRE-14ce9fd6-26
0.158

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CCC(C(=O)O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-53
0.158

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Cc1nc(C)c(OC(=O)c2cccc3[nH]ccc23)s1

JOH-UNI-6fc75a7c-4
0.157

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CC1(C)CC(=O)C(CCC#N)C(=O)C1

MAR-TRE-14ce9fd6-98
0.157

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

MAR-TRE-14ce9fd6-2
0.156

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CCCCSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-14ce9fd6-86
0.156

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CN(CCC#N)CC(=O)Nc1nccs1

MAR-TRE-6c5ef77a-61
0.156

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.156

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.156

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:27:32 +0000