Molecule Details

MAR-TRE-1c920f6f-62 View Submission
N#CCCCn1cnc2sc3c(c2c1=O)CCCC3
Molecular Properties
SMILES:
N#CCCCn1cnc2sc3c(c2c1=O)CCCC3
MW: 273.09
Fraction sp3: 0.5
HBA: 5
HBD: 0
Rotatable Bonds: 3
TPSA: 58.68
cLogP: 2.64
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9253341451
MolPort: MolPort-002-110-172

Aliphatic long chain

Filter82_pyridinium

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

MAR-TRE-1c920f6f-35
0.390

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N#CCCCn1cnc2ccccc2c1=O

MAR-TRE-0fda4e82-58
0.359

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Cn1c(=O)c2c(ncn2CCCC#N)n(C)c1=O

MAR-TRE-6c5ef77a-41
0.351

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Cc1nc(SCC#N)c2c3c(sc2n1)CCCC3

MAR-TRE-1c920f6f-66
0.314

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O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCOCC1

MAR-TRE-f5c2d31c-64
0.309

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

MAR-TRE-14ce9fd6-10
0.294

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Nc1nc(SCC(=O)NCCO)nc2sc3c(c12)CCCC3

MAR-TRE-f5c2d31c-21
0.274

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N#Cc1c(NC(=O)CSc2ncn(-c3ccccc3)n2)sc2c1CCCC2

MAR-TRE-14ce9fd6-67
0.274

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N#Cc1c(NC(=O)CCn2cnnn2)sc2c1CCCC2

MAR-TRE-1c920f6f-32
0.268

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N#Cc1c(NC(=O)CSc2nnc[nH]2)sc2c1CCCC2

MAR-TRE-1c920f6f-21
0.263

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COc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cn1

MAR-TRE-b77b7921-18
0.259

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N#Cc1c(NC(=O)CSc2ncccn2)sc2c1CCCC2

MAR-TRE-1c920f6f-46
0.258

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Cc1cc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)ncn1

MAR-TRE-1c920f6f-12
0.252

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O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N1CCCC(c2ccn[nH]2)C1

BEN-BAS-2a1e3b25-1
0.250

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Cc1nc(SCC#N)c2c3c(sc2n1)CCC3

MAR-TRE-1c920f6f-18
0.244

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N#Cc1c(NC(=O)CCl)sc2c1CCCC2

PRO-INS-c91ddbbd-1
0.235

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Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)oc1C

MAR-TRE-0fda4e82-43
0.235

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N#Cc1c(NC(=O)CSc2nc[nH]n2)sc2c1CCCCC2

MAR-TRE-1c920f6f-51
0.235

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CCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[nH]1

MAR-TRE-0fda4e82-18
0.233

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CSc1nsc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1

MAR-TRE-1c920f6f-45
0.233

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N#Cc1c(NC(=O)CSc2ncccn2)sc2c1CCCCC2

MAR-TRE-1c920f6f-7
0.230

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Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)s1

MAR-TRE-1c920f6f-41
0.230

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N#Cc1c(NC(=O)CSc2nnc(N)s2)sc2c1CCCC2

MAR-TRE-1c920f6f-60
0.230

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

MAR-TRE-1c920f6f-9
0.229

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Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1

MAR-TRE-1c920f6f-4
0.224

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Cn1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCCC2

MAR-TRE-1c920f6f-37
0.223

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Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[nH]c(=O)c1CCO

MAR-TRE-0fda4e82-61
0.223

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N#Cc1c(NC(=O)CSc2ccccn2)sc2c1CCCCC2

MAR-TRE-14ce9fd6-36
0.221

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CC1CCc2c(sc3ncnc(SCC#N)c23)C1

MAR-TRE-14ce9fd6-64
0.221

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CCOC(=O)c1c(NC(=O)CC#N)sc2c1CCCCC2

MAR-TRE-1c920f6f-69
0.221

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CCc1ccc(CCC(=O)Nc2sc3c(c2C#N)CCCC3)o1

MAR-TRE-0fda4e82-75
0.220

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N#Cc1c(NC(=O)CCn2cnnn2)sc2c1CCC2

MAR-TRE-1c920f6f-8
0.220

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Nc1nc(SCC(=O)NCCCN2CCOCC2)nc2sc3c(c12)CCC3

MAR-TRE-fd17a9b8-87
0.212

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N#Cc1c(NC(=O)CSc2ncccn2)sc2c1CCC2

MAR-TRE-0fda4e82-20
0.210

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N#Cc1c(NC(=O)CCC(=O)O)sc2c1CCCCC2

MAR-TRE-14ce9fd6-71
0.209

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CCOC(=O)c1c(NC(=O)CSc2nc(C)c3c(n2)CCCC3)sc2c1CCCC2

MAR-TRE-f5c2d31c-71
0.205

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Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O

MAR-TRE-fffca54f-33
0.205

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N#Cc1c(NC(=O)CSc2nnc(N)s2)sc2c1CCCCC2

MAR-TRE-1c920f6f-57
0.204

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CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)sc2c1CCCC2

MAR-TRE-f5c2d31c-32
0.203

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N#CCCCCn1nnc(-c2ccc(Cl)cc2)n1

MAR-TRE-14ce9fd6-49
0.202

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N#CCCCN1C(=O)C(=O)c2ccccc21

MAR-TRE-0fda4e82-26
0.200

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N#Cc1cc2c(nc1SCC(=O)O)CCCC2

MAR-TRE-14ce9fd6-19
0.198

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N#CCCNCCN1CCCC1=O

MAR-TRE-6c5ef77a-63
0.198

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

MAR-TRE-1c920f6f-25
0.196

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N#CCCCn1c(=O)oc2ccccc21

MAR-TRE-0fda4e82-49
0.195

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Cc1ccncc1NC(=O)C(C)c1cnn(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-75
0.194

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N#CCCn1nnc(-c2ccccc2F)n1

MAR-TRE-0fda4e82-45
0.191

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

MAR-TRE-14ce9fd6-21
0.189

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CCOC(=O)COc1nc2c(cc1C#N)CCC2

MAR-TRE-1c920f6f-68
0.189

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N#CCCCn1c(=O)oc2ccc(Cl)cc21

MAR-TRE-6c5ef77a-50
0.187

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OC[C@@]1(F)CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)C1

RAI-NOV-2f6a9876-7
0.186

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C=CC(=O)N(c1ccc(CC#N)cn1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-1
0.185

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O=C(Cn1nc2c(cc1=O)CCCCC2)NC1CCCc2c1[nH]c1ccccc21

MAT-POS-b5746674-18
0.185

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N#Cc1cc2c(nc1SCC(=O)Nc1nccs1)CCCCC2

MAR-TRE-1c920f6f-58
0.183

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

MAR-TRE-0fda4e82-36
0.183

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Cn1c(=O)c2c(ncn2CCO)n(C)c1=O

MAR-TRE-fffca54f-83
0.183

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N#Cc1cc2c(nc1SCC(N)=O)CCCC2

MAR-TRE-14ce9fd6-20
0.183

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Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)[nH]c(=O)c1CCO

MAR-TRE-a3327163-27
0.183

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CC(C)n1cc(C2c3[nH]c4ccccc4c3CCN2Cc2cnc(N3CCCC3)s2)cn1

MAT-POS-ea426761-81
0.180

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

MAR-TRE-14ce9fd6-16
0.179

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O=c1[nH]cnc2c1ncn2C1CCC(CO)O1

MAR-TRE-ebcc4ad6-13
0.179

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N#Cc1cc2c(nc1SCC(N)=O)CCCCC2

MAR-TRE-14ce9fd6-22
0.179

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O=c1[nH]cnc2c1ncn2[C@@H]1CC[C@H](CO)O1

MAR-TRE-fffca54f-48
0.179

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C[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C

MAR-TRE-fffca54f-62
0.176

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N#CCCN(C(=O)CN1CCCCC(=O)C1=O)c1ccc(F)cc1

JAN-GHE-4287bd1a-6
0.176

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N#CCCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O

MAR-TRE-6c5ef77a-6
0.176

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

MAR-TRE-f5c2d31c-53
0.176

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CSc1nc2ccccc2n1CCCC#N

MAR-TRE-a3327163-51
0.176

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

MAR-TRE-14ce9fd6-11
0.175

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

MAR-TRE-14ce9fd6-33
0.175

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CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-27
0.175

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O=C(O)CCCn1cnc2c(NC(=O)c3cncnc3)ncnc21

MAR-TRE-c317dd82-52
0.175

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CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O

LON-WEI-4d77710c-27
0.175

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

MAR-TRE-0fda4e82-68
0.174

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N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCCC2

MAR-TRE-14ce9fd6-7
0.174

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Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)no1

MAR-TRE-1c920f6f-1
0.174

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C=CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-79
0.174

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CC(C(=O)OC1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O)n1cnc(C#N)n1

UNK-CYC-68f84b31-67
0.174

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N#CCCCN1C(=O)C(O)(CC(=O)c2ccco2)c2ccccc21

MAR-TRE-a3327163-45
0.173

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N#CC1(c2cccc(CC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-45
0.173

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N#Cc1cc2c(nc1SCC(N)=O)CCC2

MAR-TRE-1c920f6f-38
0.172

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

MAR-TRE-0fda4e82-35
0.172

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N#Cc1cnc(SCC(=O)N2CCCC2)nc1N

MAR-TRE-6c5ef77a-8
0.172

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Cc1ccncc1NC(=O)CC1(C#N)CCC1

MAT-POS-590ac91e-15
0.172

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N#CC1(CCc2cccc(NC(=O)Nc3cccnc3)c2)CCC1

BAR-COM-21d20d65-7
0.171

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N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCCCC2

MAR-TRE-14ce9fd6-6
0.171

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.171

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N#CCCn1cc(CO)c(-c2ccccc2)n1

MAR-TRE-0fda4e82-78
0.170

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

MAR-TRE-1c920f6f-79
0.170

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CCCCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-81
0.170

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

MAR-TRE-1c920f6f-17
0.170

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O=C(CCCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-97
0.170

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Cn1c(=O)c2c(ncn2CCCC(=O)Nc2cccnc2)n(C)c1=O

MAR-TRE-2fd8122f-62
0.170

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N#CCCn1c(=O)n(CCC#N)c2ccccc21

MAR-TRE-a3327163-52
0.169

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CC(=O)Nn1cnc(=O)c(C#N)c1

MAR-TRE-3724962b-26
0.169

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

MAR-TRE-1c920f6f-85
0.169

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Cn1c(=O)c2c(ncn2C[C@H](O)CO)n(C)c1=O

MAR-TRE-fffca54f-49
0.169

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Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O

KEI-TRE-fa9ada3e-4
0.169

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CC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)O

MAR-TRE-14ce9fd6-5
0.168

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Cc1ccncc1NC(=O)Nc1cnn(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-69
0.168

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Discussion:

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