Molecule Details

MAR-TRE-0fda4e82-88 View Submission
COC(=O)Cn1cc(C#N)c2ccccc21
Molecular Properties
SMILES:
COC(=O)Cn1cc(C#N)c2ccccc21
MW: 214.07
Fraction sp3: 0.17
HBA: 4
HBD: 0
Rotatable Bonds: 2
TPSA: 55.02
cLogP: 1.69
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4820939585
MolPort: MolPort-001-681-503

Ester

COC(=O)Cn1ccn(CC(=O)OC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-65
0.300

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CC(=O)c1cn(CC(=O)Nc2cccnc2)c2ccccc12

KEI-TRE-d5e2018a-74
0.296

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Cc1cn(CC(=O)Nc2cncc(Cl)c2Cl)c2ccccc12

BAR-COM-0f94fc3d-14
0.282

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

MAR-TRE-6c5ef77a-73
0.281

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccccc12

DUN-NEW-f8ce3686-13
0.276

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CCn1cc(CC(=O)Nc2cccnc2F)c2ccccc21

BAR-COM-0f94fc3d-57
0.271

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CCNc1ncc(C#N)cc1N(C)c1cn(C(C)=O)c2ccccc12

GAB-REV-df64cf17-10
0.267

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N#Cc1cn(CC(=O)Nc2cccnc2)c(=O)[nH]c1=O

MAR-TRE-2fd8122f-68
0.265

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Cn1c(O)c(CNC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-10
0.264

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CC(=O)NCCc1cn(CC(=O)Nc2cccnc2)c2ccccc12

DUN-NEW-f8ce3686-8
0.264

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COCC(C)(CC(=O)OC)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-59
0.261

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Cc1cnn(-c2ccncc2NC(=O)Cn2cc(C)c3ccccc32)c1

BAR-COM-0f94fc3d-20
0.261

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CC(=O)c1cn(CCC(=O)Nc2cccnc2)c2ccccc12

KEI-TRE-d5e2018a-68
0.259

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COCc1cc(C)nc(SCC(=O)NCc2ccccc2)c1C#N

MAR-TRE-a3327163-30
0.258

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

MAR-TRE-6c5ef77a-76
0.258

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Cn1c(O)c(ONC(N)=S)c2ccccc21

SAN-PRS-3c4a6997-6
0.254

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Cn1c(O)c(CCC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-12
0.254

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

MAR-TRE-0fda4e82-64
0.254

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Cn1c(O)c(NCC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-9
0.254

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CC(=O)NCCn1cc(CC(=O)Nc2cccnc2)c2ccccc21

DUN-NEW-f8ce3686-9
0.253

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CCC(C)N(CC(=O)OC)C(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-61
0.253

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

MAR-TRE-0fda4e82-3
0.250

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COc1cc(OC)cc(Oc2cccc(CNC(=O)Cn3nnc4ccccc43)c2)c1

MAT-POS-c79fcd02-1
0.250

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COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.250

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CCn1cc(C#N)c(=O)n(CC(=O)/C(C#N)=C2\Nc3ccccc3S2)c1=O

JAN-GHE-4287bd1a-4
0.247

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COc1ccccc1OCCNC(=O)c1c(C#N)c(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-25
0.247

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COc1cc(OC)cc(Oc2ccc(CNC(=O)Cn3nnc4ccccc43)cc2)c1

AAR-POS-8a4e0f60-6
0.247

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COC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-76
0.247

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Cc1cc(C#N)c(C)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-23
0.244

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N#Cc1cnc(SCC(=O)NCCc2ccccc2)nc1N

MAR-TRE-0fda4e82-1
0.244

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CCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-64
0.244

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N#Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-9
0.243

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CC(=O)NCCc1cn(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc12

DUN-NEW-f8ce3686-6
0.242

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N#Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-40
0.241

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

MAR-TRE-1c920f6f-13
0.241

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.237

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COc1cc(Cl)c(C)cc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-4d77710c-43
0.237

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COc1cc(Cl)c(C)cc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-5e7d1b3e-43
0.237

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COC(=O)COc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-60
0.236

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CCOCC(=O)NCc1ccc(CNC(=O)Cn2nnc3ccccc32)cc1

AAR-POS-8a4e0f60-4
0.236

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

MAR-TRE-0fda4e82-13
0.235

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Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.235

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N#Cc1nc2ccccc2n1CC(=O)NCc1ccc2c(c1)CCC(=O)N2

MAR-TRE-fd17a9b8-51
0.235

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CC(=O)NCc1c[nH]c2ccc(C#N)cc12

SCO-VAN-260d9628-5
0.234

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Cn1c(O)c(/N=N/C(N)=O)c2ccccc21

SAN-PRS-3c4a6997-7
0.233

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COc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-a3327163-40
0.233

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O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1

MAT-POS-3b92565d-13
0.233

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CNS(=O)(=O)c1ccc(C#N)c(C23CC(c4ccccc42)N(C(=O)CCl)C3)c1

MAK-UNK-10799360-18
0.232

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N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.232

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N#CCn1c(=O)oc2ccccc21

MAR-TRE-1c920f6f-23
0.232

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N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.232

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1

MAR-TRE-1c920f6f-47
0.232

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CCn1cc(CCNC(C)=O)c2cc(C#N)ccc21

PET-SGC-708ec5d8-1
0.232

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

MAR-TRE-a3327163-8
0.231

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N#Cc1nn(CC(=O)N(Cc2ccco2)c2ccccc2)c2ccccc12

UNK-UNK-2ede4078-36
0.231

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N#Cc1cn(CC(=O)NC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)c(=O)[nH]c1=O

EDJ-MED-ee07cf00-8
0.230

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CC(=O)NCCn1cc(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc21

DUN-NEW-f8ce3686-7
0.230

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COC(=O)CC(NC(=O)c1cncnc1)c1cccc2ccccc12

MAR-TRE-92684b97-68
0.230

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Cn1c(O)c(NOC(N)=S)c2ccccc21

SAN-PRS-3c4a6997-8
0.230

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N#Cc1ccccc1COc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-63
0.230

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

MAR-TRE-a3327163-3
0.229

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N#Cc1cn(CCNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-c317dd82-70
0.229

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

MAR-TRE-a3327163-18
0.228

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COC(=O)c1sccc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-4d77710c-56
0.228

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COC(=O)c1sccc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-5e7d1b3e-56
0.228

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COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-1c920f6f-11
0.227

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COc1ccc(C(=O)NCC#N)cc1

MAR-TRE-0fda4e82-74
0.227

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CCc1nc(SCC(=O)OCc2ccccc2)c(C#N)cc1C

MAR-TRE-1c920f6f-96
0.227

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O=C(Cn1nnc2ccccc21)NCc1cccs1

MAR-LAB-ca4662a6-8
0.226

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N#Cc1cncc(NC(=O)Cn2cnc3ccccc32)c1

BEN-DND-61647d40-3
0.225

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N#Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-23
0.224

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COC(=O)CN1C(=O)CN(c2nc(C)cc(C)n2)C1=O

MAR-TRE-f5c2d31c-62
0.224

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Cc1cc(C)c(C#N)c(SCC(=O)OCc2ccccc2)n1

MAR-TRE-1c920f6f-81
0.224

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Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.224

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N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.224

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Cn1nc(NC(=O)Cc2cccc(Cl)c2)c2ccccc21

NAU-LAT-a5c7d7cb-11
0.224

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CCn1c(=O)n(CC(=O)NCc2cnccn2)c2ccccc21

BAR-COM-4e090d3a-51
0.224

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CCOC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-72
0.222

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N#Cc1cncc(NC(=O)Cn2nnc3ccccc32)c1

BEN-DND-61647d40-2
0.222

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CC(C(=O)N1CCN(C(=O)CCl)CC1)c1ccccc1C#N

MAK-UNK-6ca90168-7
0.222

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N#C/C(C(=O)NCc1ccccc1)=C(/O)CCl

JOH-UNI-c7afdb96-15
0.222

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CCCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-58
0.222

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N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-28
0.222

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N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-3
0.222

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COC(=O)Cn1cc(CNC(=O)c2cncnc2)nn1

MAR-TRE-e82e6c98-16
0.222

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

MAR-TRE-a3327163-52
0.222

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

ANT-DIA-3c79be55-1
0.221

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N#Cc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-24
0.221

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Cc1cnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-20
0.221

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

MAR-TRE-a3327163-24
0.221

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CC(=O)n1cc(N(C)CC(=O)Nc2cnccc2C)c2ccccc21

GAB-REV-70cc3ca5-10
0.220

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COc1cc(Cl)cc(NC(=O)Cn2nnc3ccccc32)c1

MAT-POS-06036648-9
0.220

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COc1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1

MAR-TRE-1c920f6f-97
0.220

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Cn1c(O)c(/C=C/C(N)=O)c2ccccc21

SAN-PRS-3c4a6997-11
0.219

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CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

LON-WEI-4d77710c-34
0.219

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CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-34
0.219

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CCc1nc(SCC(=O)Nc2cccc3ccccc23)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-70
0.219

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CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

MAT-POS-b5746674-101
0.219

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COc1ccc(NC(=O)CSc2nc(C)c(C)cc2C#N)cc1

MAR-TRE-a3327163-82
0.218

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

MAK-UNK-0955449e-22
0.218

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 14:01:18 +0000