Molecule Details

AAR-POS-fca48359-17 View Submission
CC(C)=C1CC[C@@H](C)CC1=O
Molecular Properties
SMILES:
CC(C)=C1CC[C@@H](C)CC1=O
MW: 152.237
Fraction sp3: 0.7
HBA: 1
HBD: 0
Rotatable Bonds: 0
TPSA: 17.07
cLogP: 2.7119
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: EN300-6479323
Mcule: MCULE-3385582028
MolPort: MolPort-001-793-332

Ketones

Filter44_michael_acceptor2

Ketone

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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

AAR-POS-fca48359-17
1.000

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

MAK-UNK-0cb6a3ad-7
0.250

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CC(=O)Nc1cccc(N2CC(C)CC2=O)c1

MAK-UNK-c8c8f7e2-43
0.213

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Cc1coc2c1CCC(C)C2

MAK-UNK-0cb6a3ad-8
0.212

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CC(=O)Nc1cccc(N2C(=O)CCC2C)c1

MAK-UNK-c8c8f7e2-44
0.210

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CC1N=CNC1=O

MAK-UNK-4b073b5c-12
0.205

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

MAR-TRE-14ce9fd6-69
0.194

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CC(=O)Nc1cccc(N2CCC(C)C2=O)c1

MAK-UNK-c8c8f7e2-42
0.190

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CC1CCC2(CC1)OCC2C

MAK-UNK-0cb6a3ad-4
0.182

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CC(=O)Nc1cccc(C2CCCC2=O)c1

MAK-UNK-c8c8f7e2-19
0.180

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CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-6435e6c2-4
0.180

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CC(=O)NCc1sccc1CN1CCC(O)CC1

CES-WAB-18e74d70-2
0.179

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

DOU-UNK-b5326f8f-1
0.179

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CC(O)C1N=CNC1=O

ASH-UNK-e28bb067-10
0.178

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CC(=O)Nc1cccc(N2CCCC2C)c1

MAK-UNK-7a704a63-12
0.177

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-15
0.177

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CC(=O)Oc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-1
0.177

View
NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-8
0.177

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CC(=O)Nc1cc(C)cc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-40
0.177

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CC(=O)Nc1cc(C)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-17
0.177

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CC(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-6
0.173

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CC1CCN(c2ccsc2)CC1

MAK-UNK-acefcb18-12
0.173

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CC(=O)OC1CC(C)CCC1C(C)C

MAK-UNK-0cb6a3ad-6
0.173

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CC(=O)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-4
0.172

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

MAR-TRE-f5c2d31c-53
0.171

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.170

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CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-2
0.169

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Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)n1

MAR-TRE-1c920f6f-5
0.169

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CC12OC=C3CCC4C(CC=C5CC(O)CCC54C)C(=O)OC(CO1)C32

ZHA-UNK-6154d07a-14
0.169

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O=C(Nc1ccc(N2CCCC2=O)cn1)C1CCNCC1

MAR-TRE-7f7bb9f0-54
0.167

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C=C(C)C1CC=C(C)CC1

MAN-UNK-e04cca0d-1
0.167

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.167

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.167

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C=CC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-7
0.165

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CC1CCc2c(sc3ncnc(SCC#N)c23)C1

MAR-TRE-14ce9fd6-64
0.164

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C[C@@H]1CCCC[C@@H]1CC(=O)Nc1cccnc1

MED-UNK-e6e8ef8a-4
0.164

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CCC1N=CNC1=O

MAK-UNK-4b073b5c-13
0.163

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O=C(Nc1ccccc1)C1CCc2sccc2C1

JAG-SYN-9c2cd0bd-5
0.162

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CC(=S)N(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-8
0.162

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CC(=O)N(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-5
0.162

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CCC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-18
0.161

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C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C

BRU-UNI-418e22dc-4
0.161

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CCC(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-7
0.161

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

MAR-TRE-fffca54f-94
0.160

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CC1CCN(C(=O)Cn2nnc3ccccc32)CC1

ANT-DIA-62e4526e-1
0.159

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.159

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COC(=O)C1CCC(=O)N1c1cncnc1

MAR-TRE-85681e92-58
0.159

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-c8c8f7e2-26
0.159

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CC(=O)Nc1cccc(N2CCCC2=S)c1

MAK-UNK-c8c8f7e2-30
0.159

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-7a704a63-13
0.159

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O=C1CC[C@H](C(=O)Nc2cccc(Br)c2)N1

JAG-UCB-ef2c0e8e-2
0.159

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CC(=O)Cc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-20
0.159

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CC(=O)Nc1cc(O)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-20
0.159

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CC(C)(C)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-8
0.158

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.158

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CC1CCC(c2ccsc2)CC1

MAK-UNK-acefcb18-10
0.157

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CC(=O)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-3
0.156

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O=C(N=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-28
0.156

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CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-2
0.156

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CC(=O)Nc1cncc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-11
0.156

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CC(=O)Nc1cncc(N2CCCC2=O)c1

MAK-UNK-7a704a63-6
0.156

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CC(=O)Nc1cc(N2CCCC2=O)ccc1C

MAK-UNK-7a704a63-18
0.156

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CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-11
0.156

View
CC(=O)Nc1cccc(N2CCC(O)C2)c1

MAK-UNK-c8c8f7e2-27
0.156

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CC(=O)N(Cl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-4
0.156

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CC(=O)Sc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-3
0.156

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CC(=O)Nc1cc(N2CCCC2=O)ccc1C

MAK-UNK-c8c8f7e2-41
0.156

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CC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-16
0.155

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CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.155

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C[C@H]1C[C@H](C(=O)Nc2ccc(N3CCCC3=O)cn2)CCN1

MAR-TRE-7f7bb9f0-31
0.154

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C=CC(=O)N[C@H]1CCc2ncsc2C1

DAV-IMP-59dd6621-19
0.154

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CC(=O)Nc1cccc(N2CCCC2N)c1

MAK-UNK-c8c8f7e2-21
0.154

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CC(=O)Nc1cc(N2CCCC2=O)ccn1

MAK-UNK-c8c8f7e2-12
0.154

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

MAR-TRE-14ce9fd6-98
0.154

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CC(=O)Nc1cc(N2CCCC2=O)ccn1

MAK-UNK-7a704a63-7
0.154

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O=C1CC(c2ccc(NC(=O)c3cncnc3)cc2)NC(=O)N1

MAR-TRE-66ac689e-2
0.153

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CC(=O)N1CCNC2NC(=O)N(c3cccnc3)C21

NIM-UNI-36e12f95-1
0.153

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1

MED-UNK-28939ac5-1
0.153

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NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-23
0.153

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CC(=O)C1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-17
0.153

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CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.153

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C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3
0.152

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CNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-16
0.152

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CC1CCN(Cc2c[nH]c3ccccc23)CC1

MAT-POS-162a9720-8
0.152

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COc1cc(NC(C)=O)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-23
0.152

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CC(=O)N1CCN(C(C(=O)Nc2cccc(N3CCCC3=O)c2)c2ccsc2)CC1

MAK-UNK-902cc841-4
0.151

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CCC(CC)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-2
0.150

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CC(=O)N1N=C(c2c(O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)CC1c1cccs1

MAT-POS-b5746674-89
0.149

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O=C1CC[C@@H](C(=O)Nc2cccc(Cl)c2)CN1

JAG-UCB-ef2c0e8e-10
0.149

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COc1ccc(N2CCCC2=O)cc1NC(C)=O

MAK-UNK-7a704a63-24
0.149

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CCC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-9
0.149

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Cc1c(O)c(C)c2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2

MAR-TRE-fffca54f-19
0.149

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CCC(=O)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-11
0.149

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

MAK-UNK-0cb6a3ad-5
0.149

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

TIM-UNK-7a1fe160-1
0.149

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COc1ccc(C2CC(c3ccsc3)=NN2C(C)=O)c2ccccc12

UNK-UNK-2ede4078-84
0.148

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COc1ccc(C2CC(c3ccsc3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-3
0.148

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C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(OC)C1=O

MAR-UNI-c84db004-8
0.148

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Cc1[nH]c2ccccc2c1/C=N/c1sc2c(c1C#N)CCC(C)C2

RED-RED-10c9212c-56
0.148

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NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-32
0.148

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Discussion:

Contributor: Aaron Morris, PostEra - Tue, 05 May 2020 03:44:29 +0000