Molecule Details

MAR-TRE-6c5ef77a-6 View Submission
N#CCCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O
Molecular Properties
SMILES:
N#CCCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O
MW: 288.1
Fraction sp3: 0.5
HBA: 9
HBD: 0
Rotatable Bonds: 6
TPSA: 137.37
cLogP: -1.09
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4813646832
MolPort: MolPort-001-661-934

Filter82_pyridinium

too many cyano Groups (>1)

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

MAR-TRE-a3327163-52
0.486

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N#CCCCn1c(=O)oc2ccccc21

MAR-TRE-0fda4e82-49
0.269

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

MAR-TRE-6c5ef77a-41
0.269

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N#CCCn1c(CC(N)=O)nc2ccccc21

MAR-TRE-a3327163-28
0.268

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CC1CC(=O)C(C)(CCC#N)CN1C

MAR-TRE-0fda4e82-51
0.265

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CS(=O)(=O)CCC#N

MAK-UNK-95198336-14
0.258

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N#CCCNCCN1CCCC1=O

MAR-TRE-6c5ef77a-63
0.255

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Cc1cc(C)nc(SCCCC#N)n1

MAR-TRE-0fda4e82-79
0.239

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

MAR-TRE-14ce9fd6-98
0.233

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

MAR-TRE-1c920f6f-35
0.232

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

MAR-TRE-0fda4e82-26
0.231

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

MAR-TRE-0fda4e82-64
0.231

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

MAR-TRE-6c5ef77a-50
0.228

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

MAR-TRE-1c920f6f-80
0.227

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N#CCn1c(=O)oc2ccccc21

MAR-TRE-1c920f6f-23
0.224

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N#CCCCn1cnc2ccccc2c1=O

MAR-TRE-0fda4e82-58
0.214

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N#CCCn1nc(-c2ccccc2)cc1O

MAR-TRE-1c920f6f-73
0.212

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Cn1nnnc1SCC#N

MAR-TRE-6c5ef77a-90
0.209

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.207

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N#CCCS(=O)(=O)c1cc(Cl)ccc1Cl

MAR-TRE-6c5ef77a-44
0.204

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

MAR-TRE-0fda4e82-78
0.204

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CCCN1CC(C(=O)NCC#N)CC1=O

MAR-TRE-6c5ef77a-42
0.204

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

MAR-TRE-1c920f6f-79
0.204

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

MAR-TRE-6c5ef77a-30
0.204

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.200

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N#CCF

ABI-SAT-2adc218e-7
0.200

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

MAR-TRE-1c920f6f-72
0.200

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N#CCCn1cc(C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-19
0.200

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

MAR-TRE-0fda4e82-50
0.200

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.200

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N#CCS(N)(=O)=O

SAD-SAT-edc8a235-9
0.200

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

MAK-UNK-95198336-15
0.200

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Cc1ccc(-c2nn(CCC#N)cc2/C=N/O)o1

MAR-TRE-6c5ef77a-56
0.197

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

MAR-TRE-a3327163-62
0.196

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

MAR-TRE-a3327163-85
0.196

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.195

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

MAR-TRE-a3327163-63
0.193

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N#CCCn1nnc(-c2ccccc2F)n1

MAR-TRE-0fda4e82-45
0.193

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CC(=O)Nc1ccc(NCCC#N)cc1

MAR-TRE-6c5ef77a-62
0.191

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CSc1nc2ccccc2n1CCCC#N

MAR-TRE-a3327163-51
0.190

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N#CCNC1CC(=O)N(c2ccc(Br)cc2)C1=O

MAR-TRE-0fda4e82-83
0.190

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O=c1n(CCO)c(=O)n(CCOc2csc(CCl)n2)c(=O)n1CCO

MAR-TRE-36bf7dba-80
0.190

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.189

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N#CCCS(=O)(=O)c1ccc(Cl)c(Cl)c1

MAR-TRE-0fda4e82-55
0.188

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

MAR-TRE-a3327163-78
0.186

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CN1C(=O)N(C)C1=O

MAK-UNK-4b073b5c-10
0.185

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

MAR-TRE-a3327163-3
0.185

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

MAR-TRE-14ce9fd6-94
0.184

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

MAR-TRE-0fda4e82-35
0.183

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.182

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N#CCC(=O)n1ccn(C(=O)CC#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-81
0.182

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

MAR-TRE-1c920f6f-48
0.180

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

MAR-TRE-0fda4e82-17
0.179

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CN1C(=O)NC1=O

MAK-UNK-4b073b5c-11
0.179

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

MAR-TRE-0fda4e82-28
0.176

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.176

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N#CCCCn1cnc2sc3c(c2c1=O)CCCC3

MAR-TRE-1c920f6f-62
0.176

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N#CCn1ccn(CC#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-72
0.175

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

MAR-TRE-14ce9fd6-68
0.173

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N#CCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-78
0.173

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.172

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

MAR-TRE-0fda4e82-3
0.172

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N#CCC1CCS(=O)(=O)C1

MAR-TRE-14ce9fd6-99
0.171

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N#CC1=C(C=S)N=NC1=O

ABI-SAT-897caeb8-1
0.171

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N#CC1=NCN(C(=O)CCl)C1

SAD-SAT-6b5a89f0-3
0.170

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N#CCCSCc1ccc(C(=O)O)o1

MAR-TRE-1c920f6f-55
0.170

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

MAR-TRE-fffca54f-62
0.170

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

MAR-TRE-14ce9fd6-49
0.169

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N#CCN1CCN(CC(=O)c2ccc(Br)cc2)CC1

MAR-TRE-0fda4e82-39
0.167

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Cc1cc(=O)oc2cc(OCCC#N)ccc12

MAR-TRE-1c920f6f-50
0.167

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

MAR-TRE-a3327163-45
0.167

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Cn1c(=O)c2cc(C#N)c(N)nc2n(C)c1=O

MAR-TRE-6c5ef77a-72
0.167

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

MAR-TRE-6c5ef77a-19
0.167

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CC(C)(C)c1cc(CCCC#N)cc(C(C)(C)C)c1O

MAR-TRE-14ce9fd6-74
0.163

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N#CCC(=O)c1ccc(N)cc1

MAR-TRE-1c920f6f-89
0.163

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N#CCNC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1

MAR-TRE-0fda4e82-16
0.162

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COC(=O)c1ccc2oc(=O)n(CC#N)c2c1

MAR-TRE-a3327163-14
0.161

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.161

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.161

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CC(=O)Nc1ccc(S(=O)(=O)N(C)CCC#N)cc1

MAR-TRE-a3327163-57
0.161

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CCOC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-76
0.160

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N#CC1CCN(C(=O)CCl)CC1

MAK-UNK-6c8f5f75-1
0.159

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NC(=O)CN1C[C@H](O)CC1=O

MAR-TRE-fffca54f-94
0.159

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N#CCC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-18
0.159

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N#CC1CN(C(=O)CCl)O1

MAK-UNK-95198336-10
0.159

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

MAR-TRE-fffca54f-83
0.157

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N#CCCCOC(=O)c1cccc2c1NC(=O)C2=O

LOR-NOR-30067bb9-16
0.156

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N#CCC(=S)n1ccn(C(=S)CC#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-49
0.156

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N#CC1(c2ccccc2)CCC(=O)N1CCO

MAR-TRE-0fda4e82-92
0.155

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

JAN-GHE-4287bd1a-6
0.155

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N#CCN(CC#N)C(=O)CSc1ccccc1

MAR-TRE-14ce9fd6-17
0.154

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N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.154

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

MAR-TRE-6c5ef77a-61
0.153

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CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-27
0.153

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N#CCC(=O)N1CCN(CCc2ccccc2)CC1

MAR-TRE-0fda4e82-52
0.153

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

MAR-TRE-fffca54f-33
0.153

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.151

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

MAR-TRE-a3327163-48
0.151

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

MAR-TRE-14ce9fd6-4
0.150

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Cc1ccc2nc(SCCC#N)nc(C)c2c1

MAR-TRE-14ce9fd6-54
0.150

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Discussion:

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