Molecule Details

MAR-TRE-a3327163-86 View Submission
CCOC1CN=C2C(C#N)=CC=CN21
Molecular Properties
SMILES:
CCOC1CN=C2C(C#N)=CC=CN21
MW: 189.09
Fraction sp3: 0.4
HBA: 4
HBD: 0
Rotatable Bonds: 2
TPSA: 48.62
cLogP: 1.04
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-6246389873
MolPort: MolPort-019-931-447

Acrylonitriles

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

MAK-UNK-ec98eaf6-37
0.191

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CCOC(=O)CC(=O)CSc1nccc(N(C)C)c1C#N

MAR-TRE-6c5ef77a-37
0.184

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CCOC1CCC(C#N)c2cc(C(N)=O)sc21

DOU-UNK-b5326f8f-1
0.183

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CCNc1ncc(C#N)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-22
0.183

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.182

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

DOU-UNK-b5326f8f-16
0.182

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

MAR-TRE-1c920f6f-17
0.182

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CCOC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-6
0.179

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CCOC(=O)CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-1c920f6f-15
0.178

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N#CC1C=CN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-3
0.176

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

MAR-TRE-0fda4e82-6
0.174

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N#CCC1C=CC=C1n1os1

YOI-UNK-f445e09d-1
0.174

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N#CCC1C=CC=C1n1os1

YOI-UNK-9f5fb3d8-1
0.174

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Cc1cc(CN(C(=O)Cc2cccc(C#N)c2)C(=O)NC2CC2)no1

TRY-UNI-9f475305-6
0.173

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CN(C(=O)CCl)c1ccnc(C#N)n1

MAK-UNK-72659d64-5
0.173

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CC(=O)NCCNCc1cc(C#N)cnc1NC1CC1

JAN-GHE-fd8d85a5-11
0.172

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CCOC(=O)c1sc(NC(=O)CSc2ncccn2)c(C#N)c1C

MAR-TRE-a3327163-34
0.172

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.171

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CCO[C@@H]1C[C@H]1C(=O)Nc1cnccc1C

MAT-POS-590ac91e-8
0.171

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CCNc1ncc(C#N)cc1CN1C[C@H]2CN(C(C)=O)C[C@H]2C1

JAN-GHE-fd8d85a5-5
0.170

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COCc1cc(C)nc(SCC(=O)N2CC(C)CC(C)C2)c1C#N

MAR-TRE-0fda4e82-8
0.170

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.170

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

MAR-TRE-6c5ef77a-76
0.169

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CCNc1ncc(C#N)cc1CNc1ccno1

JAN-UNI-2e92c4b1-4
0.169

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COC(=O)C1CC(Cc2cccc(C#N)c2)CCN1C(=O)CCl

MAK-UNK-10dfa458-42
0.168

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CCNC1CC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)CCC1OC#N

MAK-UNK-af83ef51-19
0.167

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

JAN-UNI-2e92c4b1-3
0.167

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

PET-SGC-39d74636-2
0.167

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C[C@H](O)N1CCN(Cc2cc(C#N)cnc2[NH])CC1

JOH-UNK-14e6adc5-6
0.167

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CCOC(=O)/C(C#N)=C1\C=CN(C)C(C)=N1

MAR-TRE-6c5ef77a-100
0.167

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

MAR-TRE-14ce9fd6-10
0.167

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CCNc1ccc(C#N)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-21
0.167

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1c(Nc2cc(NCC)ncc2C#N)csc1OC

BEN-VAN-d2b455e2-12
0.165

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CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.165

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CCOc1cc(-c2nnn(CC#N)n2)ccc1OC

MAR-TRE-a3327163-96
0.165

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N#CCS(=O)(=O)C1CN=CN1

ABI-SAT-37d087dc-1
0.164

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

MAR-TRE-14ce9fd6-98
0.164

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CC1OC(CN2CCN(C(=O)CCl)CC2)C(O)C1OCCCNc1ccc(C#N)cn1

MAK-UNK-af83ef51-25
0.164

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Cc1ccncc1N1C(=O)C(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-e8a42ca9-1
0.163

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CCC(C)C(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1ccc(C#N)[nH]1

UNK-CYC-68f84b31-20
0.163

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CCNc1cc(CN2CCN(C(=O)CCl)CC2)c(C#N)cn1

DAV-CRI-d1e0885a-2
0.163

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CCNc1ncc(C#N)cc1CC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-6
0.163

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CCNc1ncc(C#N)cc1NC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-7
0.163

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CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.163

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

MAR-TRE-1c920f6f-68
0.163

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

MAR-TRE-85681e92-37
0.163

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

MAR-TRE-a3327163-39
0.162

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CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.160

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COc1cc(OC)[n+](C)c(C#N)n1

AAR-RCN-390aeb1f-1
0.159

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CCC(=O)N1COC(C#N)C1

SAD-SAT-6b5a89f0-7
0.159

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N#CC1C=CN(C(=O)CCl)O1

MAK-UNK-6c8f5f75-4
0.159

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

SAD-SAT-6b5a89f0-3
0.159

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CCC(C)C(C)C(=O)NC1(C2CCCN2C(=O)c2coc(C#N)c2)CC1

UNK-CYC-68f84b31-22
0.158

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Cc1ccncc1C1C(=O)N(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-df342a3f-2
0.158

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CN(c1cnc(C#N)nc1)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-14
0.158

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COc1cccc(CSc2nc3c(cc2C#N)CCC3)c1

MAR-TRE-14ce9fd6-90
0.158

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)[N+]C2

MAK-UNK-516d8086-13
0.158

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CCNc1ncc(C#N)cc1N(CCN1CCN(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-29
0.157

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C=CC(=O)N(C(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1)c1cnccc1C

TRY-UNI-69298daf-2
0.157

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-4
0.157

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

BRU-LEF-ae0885ba-1
0.157

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

PAU-UNI-52c0427f-1
0.157

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COc1ccnc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1OC

JON-UNI-bb9dc649-18
0.157

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CCNc1ncc(C#N)cc1[C@@H]1CCC[C@@H]1C(N)=O

PET-SGC-34dcf0dc-1
0.157

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CN(c1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1ccnc(C#N)n1

MAK-UNK-849bee6c-15
0.157

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Cc1ccncc1N1C(=O)C(c2cccc(C#N)c2)CN1C(=O)CCl

MIC-UNK-e8a42ca9-2
0.157

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CCCC(Cl)C(=O)N1CCC(C(=O)N(C)C(C)C2=CCCC(C#N)=C2)CC1

ASH-SAT-43770c7d-6
0.157

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

MAR-TRE-6c5ef77a-10
0.157

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

MAR-TRE-6c5ef77a-8
0.157

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CN1CCc2nc(SCc3cccnc3)c(C#N)cc2C1

MAR-TRE-0fda4e82-46
0.156

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CCNc1ncc(C#N)cc1N(CCN1CCNCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-27
0.156

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.156

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CCOC(=O)C(=O)Nc1sc2c(c1C#N)CCC(C)C2

MAR-TRE-14ce9fd6-69
0.156

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N#Cc1ccc(C2=NCc3[nH]cnc3C(N3CCN(C(=O)CCl)CC3)C2)cc1

FAB-UNK-2931f40a-1
0.155

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

MAR-TRE-6c5ef77a-73
0.155

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.155

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CCNc1ncc(OC)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-23
0.155

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CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N

MAR-TRE-a3327163-5
0.155

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

MAR-TRE-14ce9fd6-16
0.155

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N#Cc1cccc(C23CC(c4ccccc42)N(C(=O)CCl)C3)c1

MAK-UNK-ec98eaf6-40
0.155

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(C#N)c1

SAD-SAT-c989feaa-2
0.155

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N#CCC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-4
0.155

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CCNc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-3
0.154

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

MAR-TRE-0fda4e82-13
0.154

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CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.154

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CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.154

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N#Cc1cnc(NCO)cc1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-3
0.154

View
CCNc1ncc(C#N)cc1N(CCN1CCC(O)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-25
0.153

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1cc(OCC)ncc1C#N

BEN-VAN-d2b455e2-9
0.153

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CCOC(=O)c1sc(NC(=O)CSc2ccccn2)c(C#N)c1C

MAR-TRE-0fda4e82-38
0.153

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COc1cccc(CSc2nc3c(cc2C#N)CCCCC3)c1

MAR-TRE-14ce9fd6-93
0.153

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N#Cc1ncccc1-c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-5
0.153

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Cc1cc(O)nc(SCc2cccc(C#N)c2)n1

MAR-TRE-1c920f6f-31
0.153

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N#CC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-9
0.153

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N#CCN(CC#N)S(=O)(=O)Cc1ccc(Cl)cc1

MAR-TRE-1c920f6f-28
0.153

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N#Cc1ncc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-7
0.152

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CCOC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-7
0.152

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CCNc1ncc(C#N)cc1CN1CCCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-6
0.152

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N#Cc1ccc(Oc2cc3c(nc2N(C(=O)CCl)C2C=CS(=O)(=O)C2)CNCN3c2ncc(O)o2)cn1

FAB-NA_-a0010840-2
0.152

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CC1C(C)N(c2ccc(C#N)nc2)CCN1C

JOH-UNI-522b0723-6
0.152

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:50:32 +0000