Molecule Details

JOH-UNI-c7afdb96-9 View Submission
CCCSCC(=O)C(C#N)C(=O)Nc1ccccc1F
Molecular Properties
SMILES:
CCCSCC(=O)C(C#N)C(=O)Nc1ccccc1F
MW: 294.351
Fraction sp3: 0.36
HBA: 4
HBD: 1
Rotatable Bonds: 7
TPSA: 69.96
cLogP: 2.61628
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Enamine SCR: Z762204984
Mcule: MCULE-1793262891
MolPort: MolPort-009-566-457
Order Status
Shipped: 2020-05-07

Aliphatic long chain

beta-keto/anhydride

Ketones

aliphatic ketone not ring and not di-carbonyl

Ketone

Long aliphatic chain

oxy-amide

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CCCSCC(=O)C(C#N)C(=O)Nc1ccc(F)cc1F

JOH-UNI-c7afdb96-10
0.672

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N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.345

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N#Cc1cnc(SCC(=O)Nc2ccccc2F)nc1N

MAR-TRE-a3327163-46
0.337

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CCS(=O)(=O)Nc1ccccc1F

MAK-UNK-2c1752f0-5
0.318

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CC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1

JOH-UNI-c7afdb96-12
0.303

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O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1ccccc1F

MAR-TRE-d0525fbf-47
0.293

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CS(=O)(=O)Nc1cccc(NC(=O)C(=O)Nc2ccccc2F)c1

WIL-UNI-1faa9b10-2
0.289

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Cc1cccc(NC(=O)C(C#N)C(=O)CC(C)C)c1

JOH-UNI-c7afdb96-13
0.284

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

JOH-UNI-c7afdb96-14
0.282

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COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccccc3F)c2=O)cc1

MAR-TRE-b77b7921-42
0.276

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Cc1ccc(NC(=O)C(C#N)C(=O)CC(C)C)cc1

JOH-UNI-c7afdb96-11
0.269

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.256

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccs1

JOH-UNI-c7afdb96-3
0.250

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CC(=O)N1CCC(C(F)C(C#N)c2cccc(F)c2S(N)(=O)=O)CC1

JON-UIO-066ce08b-6
0.250

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)Nc1ccccc1F

MAR-TRE-b77b7921-84
0.248

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CC(C)(C)C(=O)C(C#N)C(=O)Nc1ccc(Cl)cc1

JOH-UNI-c7afdb96-1
0.247

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N#CC(C(=O)Nc1cccc(Cl)c1)C(=O)c1cccs1

JOH-UNI-c7afdb96-5
0.244

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CSc1ccccc1NC(=O)CN(C)C(=O)CCl

MAR-TRE-6a44bbf2-98
0.244

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COCCn1cc(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-3159af1a-5
0.242

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CC(C)Cn1cc(NC(=O)N2CCCN(Cc3ccccc3F)C2)c2ccccc2c1=O

LON-WEI-4d77710c-53
0.241

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CC(C)Cn1cc(NC(=O)N2CCCN(Cc3ccccc3F)C2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-53
0.241

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CCc1ccccc1NC(=O)CNC(=O)CCl

MAR-TRE-6a44bbf2-97
0.241

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Cc1ccncc1NC(=O)CCc1ccccc1F

BEN-DND-93268d01-7
0.239

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

KIM-UNI-7d12df64-2
0.239

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccc(Cl)c1

JOH-UNI-c7afdb96-4
0.235

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.235

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CCc1nc(SC(C)C(=O)Nc2ccccc2Cl)[nH]c(=O)c1C#N

MAR-TRE-a3327163-75
0.235

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-4b834d9a-33
0.235

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CCc1nc(SC(C)C(=O)Nc2ccccc2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-85
0.235

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O=C(Nc1ccccc1Cl)c1cc(Cl)ccc1O

CHR-SOS-7098f804-4
0.235

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CCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-25
0.232

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Cc1c(F)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-90
0.232

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

MAR-TRE-14ce9fd6-59
0.231

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1

JOH-UNI-c7afdb96-6
0.230

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CCNc1ccccc1CN1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-6
0.230

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1F

MAR-TRE-1c920f6f-49
0.229

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C[C@@H](C(=O)Nc1cnccc1C#N)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-3
0.229

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CC(=O)Nc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-18
0.228

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N#CC(C(=O)Nc1ccccc1)C(=O)c1nn(-c2cccc(F)c2)ccc1=O

JAN-GHE-4287bd1a-3
0.228

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CCc1ccccc1NC(=O)CN1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-27
0.227

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O=C(Cc1ccccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-37
0.227

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CCc1nc(SCC(=O)Nc2ccccc2Cl)[nH]c(=O)c1C#N

MAR-TRE-a3327163-92
0.227

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

DAR-DIA-fb20be43-3
0.226

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CCC(C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1)c1ccccc1

MAT-POS-b5746674-123
0.224

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-4b834d9a-99
0.224

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CCOC(=O)C(C#N)C(=O)c1ccc(N)cc1

MAR-TRE-0fda4e82-80
0.224

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CCCn1cc(CNC)cc1-c1ccccc1F

MAK-UNK-0955449e-24
0.224

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N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.222

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1

MAR-TRE-2fd8122f-65
0.221

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N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.221

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COCc1cc(C)nc(SCC(=O)Nc2ccccc2O)c1C#N

MAR-TRE-a3327163-18
0.220

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CCCC(C#N)C(=O)Nc1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-32
0.220

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

MAR-TRE-0fda4e82-38
0.220

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NC(=O)c1cc(NC(=O)C(=O)NCc2ccccc2F)ccc1F

WIL-UNI-1faa9b10-28
0.220

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CC(=O)N1CCN(Cc2cc(C#N)ccc2NC2CC2)CC1

JAN-GHE-fd8d85a5-8
0.220

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OCc1ccccc1Sc1ccccc1CNc1c[nH]nc1CCl

MAR-TRE-423310b6-25
0.220

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-6423ea73-1
0.220

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-d2e6fa14-1
0.220

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C[C@@H](NC(=O)c1ccccc1NC(=O)CCl)c1ccccc1

MAR-TRE-6a44bbf2-57
0.218

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CCCC(=O)NC(CC)Cc1ccccc1

ALE-UNK-fca05062-6
0.218

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

MAR-TRE-6c5ef77a-62
0.216

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Cc1ccncc1NC(=O)C(C#N)CC1CC1

MAT-POS-590ac91e-14
0.216

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CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.216

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O=C(CSc1nnc(-c2ccccc2F)o1)Nc1cccnc1Cl

MAR-TRE-3e4e6814-95
0.216

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

MAR-TRE-a3327163-54
0.215

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CCCN(CCC)CCNC(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-2492181e-3
0.215

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CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21

MAR-TRE-74c6519b-32
0.215

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CNCc1cc(-c2ccccc2F)n(C(C(=O)NC)c2cccnc2)c1

MAK-UNK-0955449e-3
0.214

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N#Cc1ccccc1NC(=O)Cc1c[nH]c2ncccc12

ANT-DIA-3c79be55-1
0.213

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CCC(CC)[C@@H](O)CNC(=O)Nc1ccccc1SC1CCCC1

AAR-UNI-c25c2f1e-14
0.213

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CCc1nc(SCC(=O)Nc2ccccc2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-60
0.212

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N#Cc1cc(CC(=O)Nc2cncc3ccccc23)cc(F)c1F

VLA-UNK-9a7dc93f-2
0.212

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CC(C)Cn1cc(NC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O

MAT-POS-b5746674-103
0.212

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1

MAR-TRE-1c920f6f-98
0.211

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O=C(Nc1cccc(F)c1C(=O)O)c1conc1CCl

MAR-TRE-a78003aa-50
0.211

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CC[C@H](OC1CCCC1)C(=O)Nc1cnccc1O

MAR-TRE-74c6519b-57
0.211

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CCC(C)NC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-63
0.211

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CCc1nnc2c(=O)n(CC(=O)NCc3ccccc3F)c3cccnc3n12

MAR-TRE-4b834d9a-9
0.211

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O=C(CSc1ccccc1NC(=O)CCl)NC(=O)c1cncnc1

MAR-TRE-4f781e27-57
0.211

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CCc1ccccc1N(CC)C(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-4d77710c-47
0.211

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CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(N)=O

MAR-TRE-fd17a9b8-33
0.211

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CCc1ccccc1N(CC)C(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-5e7d1b3e-47
0.211

View
CCc1ccccc1N(CC)C(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-b5746674-42
0.211

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1

MAR-TRE-1c920f6f-90
0.211

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CCC(=O)OC(C)n1cc(CNC)cc1-c1ccccc1F

MAK-UNK-0955449e-22
0.211

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CN1C=CN(C(=O)Cc2cccc(C(=O)CNCc3ccccc3F)c2)C=C1

JOR-WAB-2fd4136b-1
0.210

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N#Cc1nccc(CNC(=O)CCl)n1

MAK-UNK-72659d64-4
0.210

View
Cc1ccc(Cl)cc1NC(=O)CSCC#N

MAR-TRE-14ce9fd6-51
0.209

View
Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.209

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NC(=O)c1cc(NC(=O)NC(CCO)c2ccccc2F)ccc1F

WIL-UNI-1faa9b10-30
0.208

View
CCC(C(=O)Nc1cccnc1)N(c1ccccc1F)S(C)(=O)=O

KEI-TRE-d5e2018a-43
0.208

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N#Cc1ccccc1NC(=O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-23
0.208

View
O=C(O)C(Nc1cnc(CCl)[nH]1)c1ccccc1F

MAR-TRE-87acfbcc-19
0.207

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CCc1ccc(C(C#N)NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-87
0.207

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Cc1ccccc1CN1CCN(C(=O)C(F)C(C)C)CC1

JON-UIO-066ce08b-9
0.207

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CCC(=O)N1CCN(Cc2ccccc2CN2CCN(C(=O)C(O)F)CC2)CC1

JON-UIO-066ce08b-11
0.207

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CNC(=O)[C@H](CCSC)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

BEN-DND-fa51d92c-4
0.207

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Cc1cc(O)nc(SCC(=O)Nc2ccccc2Br)n1

MAR-TRE-f5c2d31c-49
0.207

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Cc1nnc2c(=O)n(CC(=O)NCc3ccccc3F)c3cccnc3n12

MAR-TRE-4b834d9a-15
0.206

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccccc3F)c3cccnc32)cc1

MAR-TRE-f6f5f473-12
0.206

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Discussion:

Contributor: John SPENCER, University of Sussex - Thu, 30 Apr 2020 10:35:31 +0000