Molecule Details

MAR-TRE-1c920f6f-93 View Submission
COc1cc(CO)ccc1OCc1ccccc1C#N
Molecular Properties
SMILES:
COc1cc(CO)ccc1OCc1ccccc1C#N
MW: 269.11
Fraction sp3: 0.19
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 62.48
cLogP: 2.64
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-3692363884
MolPort: MolPort-002-091-315

COc1cc(CO)c(Br)cc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-83
0.574

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

MAR-TRE-14ce9fd6-63
0.406

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N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.347

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COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1

MAR-TRE-3724962b-4
0.291

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COc1cc(CO)cc(OC)c1O

MAR-TRE-ebcc4ad6-26
0.283

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Cc1ccc(C)c(S(=O)(=O)NCc2ccccc2C#N)c1

WAR-XCH-79d12f6e-11
0.277

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

MAK-UNK-6ca90168-9
0.256

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N#Cc1ccccc1CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-46
0.256

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N#Cc1ccccc1OCCN1CCN(CCO)CC1

MAR-TRE-a3327163-64
0.250

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Cc1ccc(S(=O)(=O)NCc2ccccc2C#N)c(C)c1

WAR-XCH-79d12f6e-2
0.250

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COc1ccc(CCn2c(=O)c3ncccc3n(Cc3ccccc3C)c2=O)cc1OC

MAR-TRE-04c86cea-18
0.245

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COc1ccc(C(=O)CSc2nc(C)ccc2C#N)cc1OC

MAR-TRE-0fda4e82-82
0.244

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N#Cc1ccccc1OCCOCCN1CCOCC1

MAR-TRE-a3327163-4
0.244

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CCNc1ncc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-1
0.244

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COc1ccc(CCn2c(=O)c3ncccc3n(Cc3ccccc3Cl)c2=O)cc1OC

MAR-TRE-b77b7921-31
0.240

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2c1CCCC2

MAT-POS-35d3f55a-2
0.240

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COc1ccc(Cc2cnc(N)nc2N)cc1OC

MAR-TRE-3724962b-28
0.237

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COc1ccccc1OCCNC(=O)c1cc(O)cc2ccccc12

DAR-DIA-8e329c92-3
0.237

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CN1CCN(CCOCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-94
0.235

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N#Cc1ccccc1OCCn1cncn1

MAR-TRE-0fda4e82-95
0.235

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CN1CCN(CCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-56
0.235

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COc1ccc(CC(=S)NC(=O)c2cncnc2)cc1OC

MAR-TRE-8190bb11-49
0.233

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CCN1CCN(CCOCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-49
0.230

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COc1cc(C[C@@H](NC(=O)c2ccccc2)C(=O)O)ccc1O

MAR-TRE-e86a56b5-41
0.230

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COc1ccc(Cl)cc1OCCNC(=O)C1C(=O)Nc2ccccc21

VLA-UNK-eaa804fd-1
0.229

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N#Cc1ccccc1OCCCn1cncn1

MAR-TRE-0fda4e82-71
0.229

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N#Cc1ccccc1OCCCN1CCOCC1

MAR-TRE-a3327163-23
0.229

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COc1ccccc1OCC(O)CO

KEI-TRE-fa9ada3e-3
0.229

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COc1ccc(CC(=O)Oc2csc(CCl)n2)cc1OC

MAR-TRE-36bf7dba-44
0.227

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Cc1cc(C(=O)CSc2ncccc2C#N)c(C)n1C

MAR-TRE-6c5ef77a-93
0.227

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N#Cc1ccccc1OCCCCn1cncn1

MAR-TRE-a3327163-69
0.226

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)C(N)=O)CC1

WAR-XCH-72a8c209-11
0.226

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CC(=O)NCCc1c[nH]c2c(NCc3ccccc3C#N)cc(F)cc12

GAB-REV-4a4e2ff3-13
0.225

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N#Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-40
0.225

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CC1CCN(CCOCCOc2ccccc2C#N)CC1

MAR-TRE-1c920f6f-76
0.225

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COc1cc(C[C@@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-52
0.224

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N#Cc1ccccc1OCCCn1ccnc1

MAR-TRE-0fda4e82-99
0.222

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COc1ccccc1CN(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

BRU-THA-92256091-28
0.222

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COc1ccccc1OCCNC(=O)c1cc(=O)ccn1C

PET-UNK-752bebd6-1
0.222

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N#Cc1ccccc1CNC1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-8
0.222

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COc1ccccc1OCCNC(=O)c1cc(N)cc2ccccc12

JOH-UNI-abfda500-3
0.221

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COc1ccccc1OCCNC(=O)c1cc(N)cc2ccccc12

DAR-DIA-8e329c92-2
0.221

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N#Cc1ccccc1OCCOCCN1CCCCC1

MAR-TRE-1c920f6f-6
0.221

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COc1ccc(Cn2ccn(Cc3ccc(OC)c(OC)c3)c2=[Au+]Cl)cc1OC

MAR-TRE-d3c2bf0e-69
0.221

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-42
0.220

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

ERI-UCB-ce40166b-25
0.220

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C/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-17
0.219

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12

MAT-POS-916a2c5a-2
0.219

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COc1ccccc1CCNC(=O)C(N)c1ccco1

MAR-LAB-ca4662a6-6
0.218

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COc1ccc(CCn2c(=O)c3ncccc3n(Cc3cccc(C)c3)c2=O)cc1OC

MAR-TRE-04c86cea-15
0.217

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COc1ccc(C(C)=O)cc1CSCCC#N

MAR-TRE-14ce9fd6-60
0.217

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CN(C)CCNCCCOc1ccccc1C#N

MAR-TRE-a3327163-65
0.217

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COc1ccccc1OCCNC(=O)C1CC(=O)Nc2ccccc21

MAT-POS-35d3f55a-1
0.216

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CC1(C)NC(=O)N(CCCCOc2ccccc2C#N)C1=O

MAR-TRE-a3327163-59
0.216

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COc1ccc(C[C@@](C)(NC(N)=O)C(=O)O)cc1OC

MAR-TRE-e86a56b5-91
0.215

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COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1OC

LON-WEI-5e7d1b3e-5
0.215

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N#Cc1ccccc1CNC1(C#Cc2ccccn2)CCCCC1

WAR-XCH-b0339bbe-13
0.215

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COc1cc(Cc2cnc(N3C(=O)c4ccccc4C3=O)nc2N)cc(OC)c1OC

MAR-TRE-3724962b-16
0.215

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COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1OC

LON-WEI-4d77710c-5
0.215

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COc1ccc(N(C(=O)c2cccc(C#N)c2)C(C(=O)NCCN(C)C)c2nn(C)c3ccccc23)cc1OCCO

WIL-UNI-0732ac76-1
0.214

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COc1ccc(CCC(=O)Nc2ccc(N)nc2)cc1OC

MAR-TRE-74c6519b-46
0.213

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COc1cc(CCNC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-95
0.213

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)CCl)CC1

WAR-XCH-72a8c209-6
0.213

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

MAR-TRE-1c920f6f-96
0.213

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C#CC(=O)OCN1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-14
0.212

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N#Cc1cc(Cl)ccc1OCC(=O)O

MAR-TRE-6c5ef77a-77
0.211

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CC/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-9
0.211

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O=C(NCc1ccc(C#Cc2ccccc2CO)cc1)N1CCOCC1

PAT-GYR-de8eec61-7
0.211

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CCOC(=O)C1CCN(CCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-44
0.211

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C=CC(=O)N1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-10
0.211

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COc1ccccc1CN(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-ced8ea4d-40
0.210

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COc1ccc(CCn2c(=O)c3ncccc3n(CC(N)=O)c2=O)cc1OC

MAR-TRE-4b834d9a-98
0.210

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N#Cc1conc1C1CN(C(=O)CCl)Cc2ccc(CO)cc21

THO-SYG-4e0386bb-2
0.210

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-32
0.210

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COC(=O)Cn1cc(C#N)c2ccccc21

MAR-TRE-0fda4e82-88
0.210

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COc1ccc(-c2nnn(CC#N)n2)cc1OC

MAR-TRE-a3327163-99
0.210

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

PET-SGC-0f1d26ed-2
0.209

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COc1ccccc1CO[C@H](C(=O)Nc1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1

ADA-UCB-6c2cb422-11
0.209

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N#Cc1conc1C1CN(C(=O)CCl)Cc2cc(CO)ccc21

THO-SYG-4e0386bb-3
0.208

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COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)cc1OC

MAR-TRE-74c6519b-45
0.208

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

MAR-TRE-a3327163-96
0.207

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COc1cc2c(cc1OC)[C@@](Cc1ccc(O)cc1)(C(=O)O)NCC2

MAR-TRE-e86a56b5-2
0.207

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CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1
0.207

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COC(=O)c1ccc(COc2nc(C)cc(C)c2C#N)o1

MAR-TRE-a3327163-79
0.207

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

ANT-DIA-3c79be55-1
0.207

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COc1ccc([N+](=O)[O-])cc1COC(=O)c1cnc2ccccc2n1

RED-RED-10c9212c-30
0.206

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COc1ccccc1OCCNC(=O)c1cc(N)nc2ccccc12

DAR-DIA-8e329c92-1
0.206

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COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12

ALP-POS-05819dc4-1
0.206

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-bae89c02-2
0.206

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COc1ccccc1CN(C(=O)c1cnc[nH]1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-e980f4ea-40
0.205

View
N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.205

View
COc1ccccc1OCCNC(=O)c1cc[nH]c(=O)c1

BEN-DND-7e92b6ca-1
0.205

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COc1ccccc1OCCNC(=O)c1cc(=O)cc[nH]1

MAT-POS-8fd29122-1
0.205

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

EDJ-MED-6af13d92-3
0.204

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COc1ccccc1CNC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21

MAR-TRE-4b834d9a-8
0.204

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.203

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.203

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.202

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COc1ccc(N(C)C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-1
0.202

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N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1

NAU-LAT-445f63e5-4
0.202

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 14:19:17 +0000