Molecule Details

MAR-TRE-14ce9fd6-98 View Submission
CC1(C)CC(=O)C(CCC#N)C(=O)C1
Molecular Properties
SMILES:
CC1(C)CC(=O)C(CCC#N)C(=O)C1
MW: 193.11
Fraction sp3: 0.73
HBA: 3
HBD: 0
Rotatable Bonds: 2
TPSA: 57.93
cLogP: 1.86
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-6552175482
MolPort: MolPort-003-914-845

beta-keto/anhydride

Ketones

Ketone

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

MAR-TRE-0fda4e82-51
0.259

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

MAR-TRE-6c5ef77a-6
0.233

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

MAK-UNK-95198336-14
0.220

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.208

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.200

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CC(C)(C)C1=C(O)C(CC#N)=C(N2CCC(O)CC2)C1OC(C)(F)C(N)=O

JON-UIO-f971c856-3
0.190

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CC1(C)CC(=O)c2cc(C#N)c(SCC(N)=O)nc2C1

MAR-TRE-14ce9fd6-15
0.189

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

MAR-TRE-a3327163-52
0.189

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N#CCCNCCN1CCCC1=O

MAR-TRE-6c5ef77a-63
0.186

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

MAR-TRE-14ce9fd6-99
0.180

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CC1(c2nc(O)sc2CCl)CCOC(=O)C1

MAR-TRE-aca67d11-88
0.179

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

MAR-TRE-6c5ef77a-61
0.179

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CC12CCC(CC1)C(C)(C)O2

MAK-UNK-0cb6a3ad-3
0.178

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CC12CCC(CC1)C(C)(C)O2

BET-COM-8a5969bb-1
0.178

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

MAR-TRE-1c920f6f-35
0.176

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

MAR-TRE-6c5ef77a-62
0.175

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

MAK-UNK-95198336-15
0.175

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

MAR-TRE-1c920f6f-50
0.174

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

MAR-TRE-6c5ef77a-19
0.174

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CC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-6c5ef77a-34
0.172

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CCCC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-a3327163-19
0.172

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.170

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

MAR-TRE-14ce9fd6-94
0.169

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

MAR-TRE-6c5ef77a-42
0.169

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

MAR-TRE-6c5ef77a-41
0.167

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.167

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N#CCCCn1c(=O)oc2ccccc21

MAR-TRE-0fda4e82-49
0.167

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CS(=O)(=O)CC1CCC(C#N)C1

ABI-SAT-3cb25904-2
0.167

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CCOC1CN=C2C(C#N)=CC=CN21

MAR-TRE-a3327163-86
0.164

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N#CCn1c(=O)oc2ccccc21

MAR-TRE-1c920f6f-23
0.164

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

MAR-TRE-0fda4e82-28
0.164

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

JAN-GHE-4287bd1a-6
0.163

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

MAR-TRE-1c920f6f-10
0.162

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N#CC1CC1

MAK-UNK-95198336-1
0.162

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

MAR-TRE-14ce9fd6-2
0.162

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

MAR-TRE-1c920f6f-72
0.161

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

MAR-TRE-1c920f6f-80
0.161

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

MAR-TRE-0fda4e82-50
0.161

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.160

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

MAR-TRE-0fda4e82-83
0.159

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.159

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.159

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.159

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

MAR-TRE-1c920f6f-55
0.159

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

MAR-TRE-14ce9fd6-59
0.159

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CC(C)(C#CCN1CCCC1)OCCC#N

MAR-TRE-6c5ef77a-88
0.159

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CC(C)Cc1cc(-c2nc3c([nH]2)CC(C)(C)CNC3=O)on1

MAT-POS-ea426761-64
0.159

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N#CC12CC1C2

MAK-UNK-95198336-2
0.158

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

SAD-SAT-6b5a89f0-7
0.158

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

MAR-TRE-a3327163-68
0.157

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CC1(F)C(O)C(CO)OC1n1ccc(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-5
0.157

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Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.157

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CC1CCC(C(C)C)C(=O)C1

MAK-UNK-0cb6a3ad-7
0.157

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CC1(C)CCC(NC(=O)c2cncnc2)(C(=O)O)CC1

MAR-TRE-9d18ae8c-96
0.156

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N#CCc1nc(-c2cc3ccccc3oc2=O)cs1

MAR-TRE-1c920f6f-77
0.156

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N#CCC1C=CC=C1

AHN-ATE-25a8153f-1
0.156

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N#CCC1C=CC=C1n1os1

YOI-UNK-f445e09d-1
0.155

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N#CCC1C=CC=C1n1os1

YOI-UNK-9f5fb3d8-1
0.155

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

MAR-TRE-0fda4e82-35
0.155

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CC(C)=C1CC[C@@H](C)CC1=O

AAR-POS-fca48359-17
0.154

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CC(C)=C1CCC(C)CC1=O

MAK-UNK-0cb6a3ad-9
0.154

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.154

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

MAR-TRE-14ce9fd6-10
0.154

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

MAR-TRE-1c920f6f-9
0.154

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

MAR-TRE-0fda4e82-16
0.154

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

MAR-TRE-0fda4e82-17
0.154

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

MAR-TRE-0fda4e82-26
0.154

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N#CCc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-8
0.154

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CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C

MAT-POS-7ed7af85-1
0.153

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

DOU-UNK-b5326f8f-1
0.153

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

MAR-TRE-a3327163-14
0.153

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Cc1cc(C)c(C#N)c(SC2CCCCC2=O)n1

MAR-TRE-14ce9fd6-53
0.153

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CSC1=C(C#N)C2(CCCCC2)C(C#N)=C(NC(=O)CCl)N1

TAT-ENA-80bfd3e5-7
0.153

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CSC1=C(C#N)C2(CCCCC2)C(C#N)=C(NC(=O)CCl)N1

MAT-POS-fa06b69f-2
0.153

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

ABI-SAT-aa268ad7-9
0.153

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CS(=O)(=O)C1CCC(CF)C(C#N)C1

ABI-SAT-ddc50085-3
0.153

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

MAR-TRE-14ce9fd6-74
0.153

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

MAR-TRE-0fda4e82-55
0.153

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Cc1cc(C)nc(SCCCC#N)n1

MAR-TRE-0fda4e82-79
0.153

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CC1C(=O)N(c2cncnc2)C(=O)C1(C)C

MAR-TRE-85681e92-82
0.153

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CS(=O)(=O)C1=C(C#N)C1

MAK-UNK-95198336-17
0.152

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CS(=O)(=O)C1CC1C#N

MAK-UNK-95198336-13
0.152

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C[C@H]1C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@@]21C

MIC-FED-19b1f86d-1
0.152

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N#CCCCn1cnc2sc3c(c2c1=O)CCCC3

MAR-TRE-1c920f6f-62
0.152

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

MAR-TRE-6c5ef77a-30
0.152

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

MAR-TRE-a3327163-57
0.152

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CS(=O)(=O)C1=C(Cl)CC(C#N)C1

ABI-SAT-128a7dc3-7
0.151

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

MIC-UNK-e8a42ca9-1
0.151

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CCCC1CCc2c(sc(NC(=O)CCC(=O)O)c2C#N)C1

MAR-TRE-14ce9fd6-82
0.150

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.150

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.150

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C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(C#N)cc2)C1=O

MAR-TRE-e86a56b5-80
0.149

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CC(C)(C#CCN1CCOCC1)OCCC#N

MAR-TRE-6c5ef77a-21
0.149

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CCC1N=CNC1=O

MAK-UNK-4b073b5c-13
0.149

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

LOR-NOR-30067bb9-16
0.149

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

MAK-UNK-6c8f5f75-1
0.148

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CC(C)(C)NC(=O)C(Nc1ccc(CCC#N)cc1)c1cccnc1

MAT-POS-3d050446-1
0.148

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Cc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-78
0.148

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

MAR-TRE-6c5ef77a-44
0.148

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

MAR-TRE-1c920f6f-33
0.147

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 15:42:23 +0000