Molecule Details

MAR-TRE-1c920f6f-54 View Submission
CCc1cc2c(SCC#N)ncnc2s1
Molecular Properties
SMILES:
CCc1cc2c(SCC#N)ncnc2s1
MW: 235.02
Fraction sp3: 0.3
HBA: 5
HBD: 0
Rotatable Bonds: 3
TPSA: 49.57
cLogP: 2.87
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7714028456
MolPort: MolPort-002-093-602

Cc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-63
0.607

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

MAR-TRE-0fda4e82-17
0.351

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CC1CCc2c(sc3ncnc(SCC#N)c23)C1

MAR-TRE-14ce9fd6-64
0.338

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N#CCSc1ncnc2c1oc1ccccc12

MAR-TRE-0fda4e82-7
0.315

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

MAR-TRE-1c920f6f-40
0.286

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CCc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-a3327163-13
0.275

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N#CCSc1nc2ccc(N)cc2s1

MAR-TRE-6c5ef77a-39
0.268

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.265

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Cc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-0fda4e82-15
0.253

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Cc1nc(SCC#N)c2c3c(sc2n1)CCC3

MAR-TRE-1c920f6f-18
0.253

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Cc1nc(SCC#N)c2c3c(sc2n1)CCCC3

MAR-TRE-1c920f6f-66
0.250

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

MAR-TRE-0fda4e82-35
0.247

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Cc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-78
0.246

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Cc1ccc2[nH]c(SCC#N)nc2c1

MAR-TRE-1c920f6f-52
0.233

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

MAR-TRE-6c5ef77a-11
0.233

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Cn1nnnc1SCC#N

MAR-TRE-6c5ef77a-90
0.222

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

MAR-TRE-6c5ef77a-91
0.222

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CCOc1ccc2nc(SCCC#N)nc(C)c2c1

MAR-TRE-a3327163-22
0.217

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CC(=O)c1cnc2nc(SCC#N)nn2c1C

MAR-TRE-6c5ef77a-49
0.215

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

MAR-TRE-14ce9fd6-88
0.213

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Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.213

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N#CCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-38
0.211

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

MAR-TRE-1c920f6f-33
0.211

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Cc1cc(SCC#N)nc2c(C)cccc12

MAR-TRE-14ce9fd6-89
0.211

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N#CCC1C=CC=C1n1os1

YOI-UNK-9f5fb3d8-1
0.209

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N#CCC1C=CC=C1n1os1

YOI-UNK-f445e09d-1
0.209

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Cc1ccc2nc(SCCC#N)nc(C)c2c1

MAR-TRE-14ce9fd6-54
0.205

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

MAR-TRE-14ce9fd6-70
0.205

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

GAB-REV-df64cf17-11
0.204

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CCNc1ncc(C#N)cc1Cc1nnc(C)s1

PET-SGC-f147f0b6-1
0.203

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N#CCSc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1

MAR-TRE-1c920f6f-2
0.203

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CCS(=O)(=O)CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-11
0.202

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

MAR-TRE-6c5ef77a-33
0.202

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COc1cccc2c(C)cc(SCC#N)nc12

MAR-TRE-1c920f6f-36
0.200

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CC1CCc2c(sc3ncnc(SCC(=O)N4CCOCC4)c23)C1

MAR-TRE-f5c2d31c-53
0.200

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

MAR-TRE-0fda4e82-68
0.198

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CN(C)c1nc(SCC#N)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-83
0.198

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N#CCSc1nc2cc(Cl)ccc2[nH]1

MAR-TRE-6c5ef77a-54
0.197

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CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)s1

MAR-TRE-0fda4e82-36
0.196

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O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCOCC1

MAR-TRE-f5c2d31c-64
0.196

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CCNc1ncc(C#N)cc1N(C)c1nc(-c2ccccc2)cs1

GAB-REV-df64cf17-16
0.196

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

MAR-TRE-a3327163-80
0.195

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CCOC1CCC(C#N)c2cc(-c3nnco3)sc21

DOU-UNK-b5326f8f-16
0.195

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

MAR-TRE-a3327163-66
0.194

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

MAR-TRE-14ce9fd6-86
0.192

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C#CCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-92
0.192

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C#CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-96
0.190

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

MAR-TRE-14ce9fd6-51
0.188

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N#Cc1ccc(CSc2nc3ccccc3s2)cc1

MAR-TRE-14ce9fd6-84
0.188

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CCCCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-80
0.185

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CCNc1ncc(C#N)cc1CCC(=N)N

PET-SGC-9a4d8c0f-1
0.184

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

MAR-TRE-6c5ef77a-59
0.184

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COc1cccc2c(C)cc3nnc(SCC#N)n3c12

MAR-TRE-1c920f6f-67
0.184

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

LON-WEI-5e7d1b3e-73
0.184

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

LON-WEI-4d77710c-73
0.184

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.183

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CCCCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-81
0.183

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CCNc1ncc(C#N)cc1CNc1ccno1

JAN-UNI-2e92c4b1-4
0.183

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.182

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

MAR-TRE-6c5ef77a-48
0.182

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CCCc1oc(C#N)cc1CSc1nnc(N)s1

MAR-TRE-14ce9fd6-39
0.181

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CCNc1ncc(C#N)cc1CNc1cc(O)no1

JAN-UNI-2e92c4b1-5
0.181

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Cc1cnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-20
0.180

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

MAR-TRE-6c5ef77a-31
0.179

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CCNc1ncc(C#N)cc1CC1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-37
0.179

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CCOC(=O)CC(Nc1cncnc1)C(C#N)C#N

MAR-TRE-85681e92-37
0.177

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.177

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Cc1ccccc1NC(=O)c1cnc2nc(SCC#N)nn2c1C

MAR-TRE-0fda4e82-54
0.177

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CC(=O)CSc1nsc(SCC(C)=O)c1C#N

MAR-TRE-a3327163-12
0.176

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

MAR-TRE-14ce9fd6-59
0.176

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Cc1nnc(SCc2ccc(C#N)cc2)s1

MAR-TRE-14ce9fd6-55
0.176

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N#CC(c1ccccc1)N(O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-52
0.175

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

MAR-TRE-1c920f6f-35
0.175

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C=CCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-75
0.175

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N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.174

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

MAR-TRE-0fda4e82-6
0.174

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

MAR-TRE-1c920f6f-61
0.174

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Cc1ncc(Cc2cnc(C#N)[nH]2)[nH]1

MAK-UNK-7732b35b-11
0.174

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

MAR-TRE-6c5ef77a-87
0.173

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C=CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-79
0.173

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

MAR-TRE-6c5ef77a-19
0.173

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.172

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

MAR-TRE-6c5ef77a-68
0.172

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Cc1cc(C)nc(SCCCC#N)n1

MAR-TRE-0fda4e82-79
0.171

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CCc1ccc(C(C#N)NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-87
0.171

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

DAR-DIA-842b4336-14
0.171

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C=C(C)CSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-76
0.171

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COC(=O)CSc1nc2c(cc1C#N)C(=O)CCC2

MAR-TRE-1c920f6f-13
0.170

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

MAR-TRE-0fda4e82-12
0.170

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.169

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N#Cc1cnc2ncnn2c1N

MAR-TRE-6c5ef77a-95
0.169

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.169

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

MAR-TRE-6c5ef77a-30
0.169

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CC[C@H](N)C(=O)Nc1cnc2onc(C)c2c1

MAR-TRE-67513f76-42
0.169

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

MAR-TRE-1c920f6f-25
0.169

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

MAR-TRE-6c5ef77a-26
0.169

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

MAR-TRE-a3327163-17
0.169

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

MAR-TRE-1c920f6f-17
0.169

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CN1CCc2nc(SCc3cccnc3)c(C#N)cc2C1

MAR-TRE-0fda4e82-46
0.168

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

MAR-TRE-4f781e27-98
0.168

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Discussion:

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