Molecule Details

MAR-TRE-1c920f6f-83 View Submission
COc1cc(CO)c(Br)cc1OCc1ccccc1C#N
Molecular Properties
SMILES:
COc1cc(CO)c(Br)cc1OCc1ccccc1C#N
MW: 347.02
Fraction sp3: 0.19
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 62.48
cLogP: 3.4
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-2423078738
MolPort: MolPort-002-091-232

Filter9_metal

aryl bromide

COc1cc(CO)ccc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-93
0.574

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

MAR-TRE-14ce9fd6-63
0.389

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N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.333

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N#Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-40
0.258

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N#Cc1ccccc1OCCn1cncn1

MAR-TRE-0fda4e82-95
0.256

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N#Cc1ccccc1OCCCn1cncn1

MAR-TRE-0fda4e82-71
0.250

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N#Cc1ccccc1OCCCCn1cncn1

MAR-TRE-a3327163-69
0.247

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

MAK-UNK-6ca90168-9
0.247

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

WAR-XCH-79d12f6e-2
0.241

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N#Cc1ccccc1OCCN1CCN(CCO)CC1

MAR-TRE-a3327163-64
0.241

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

WAR-XCH-79d12f6e-11
0.239

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

PET-SGC-0f1d26ed-1
0.236

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

MAR-TRE-0fda4e82-82
0.236

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N#Cc1ccccc1CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-46
0.233

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

PET-SGC-0f1d26ed-2
0.230

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CN1CCN(CCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-56
0.226

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COc1ccccc1OCC(O)CO

KEI-TRE-fa9ada3e-3
0.219

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

GAB-REV-4a4e2ff3-13
0.219

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

WAR-XCH-72a8c209-11
0.219

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COc1cccc2c(C)cc3nnc(SCC#N)n3c12

MAR-TRE-1c920f6f-67
0.217

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

MAR-TRE-0fda4e82-88
0.217

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N#Cc1ccccc1CNC1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-8
0.215

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COc1ccccc1OCCNC(=O)c1cc(=O)ccn1C

PET-UNK-752bebd6-1
0.215

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N#Cc1ccccc1OCCCn1ccnc1

MAR-TRE-0fda4e82-99
0.214

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

ERI-UCB-ce40166b-25
0.214

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CN1CCN(CCOCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-94
0.213

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

MAR-TRE-14ce9fd6-43
0.213

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

ANT-DIA-3c79be55-1
0.213

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COc1cc(CO)cc(OC)c1O

MAR-TRE-ebcc4ad6-26
0.212

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

MAR-TRE-14ce9fd6-60
0.209

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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
0.209

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CN(C)CCNCCCOc1ccccc1C#N

MAR-TRE-a3327163-65
0.209

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COc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-a3327163-78
0.209

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N#Cc1ccccc1OCCOCCN1CCOCC1

MAR-TRE-a3327163-4
0.209

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CCN1CCN(CCOCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-49
0.209

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

MAR-TRE-a3327163-59
0.209

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N#Cc1ccccc1CNC1(C#Cc2ccccn2)CCCCC1

WAR-XCH-b0339bbe-13
0.208

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COc1cccc2c(C)cc(SCC#N)nc12

MAR-TRE-1c920f6f-36
0.207

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N#Cc1ccccc1OCCCCSc1ncccn1

MAR-TRE-14ce9fd6-3
0.207

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N#Cc1ccccc1OCCCN1CCOCC1

MAR-TRE-a3327163-23
0.207

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

MAR-TRE-6c5ef77a-93
0.207

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

MAR-TRE-1c920f6f-96
0.206

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

WAR-XCH-72a8c209-6
0.206

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

WAR-XCH-72a8c209-14
0.206

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COc1cc(Br)c(S(=O)(=O)NC(=O)c2cncnc2)cc1OC

MAR-TRE-a9136c7b-92
0.205

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COc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-39
0.204

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CC1CCN(CCOCCOc2ccccc2C#N)CC1

MAR-TRE-1c920f6f-76
0.204

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CSc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-37
0.204

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COc1ccccc1OCCNC(=O)c1cc(O)cc2ccccc12

DAR-DIA-8e329c92-3
0.204

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

MAR-TRE-a3327163-44
0.204

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

WAR-XCH-72a8c209-10
0.204

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COc1cccc(CSc2nc3c(cc2C#N)CCC3)c1

MAR-TRE-14ce9fd6-90
0.202

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

PET-UNK-dd44aeb6-3
0.202

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

RAL-THA-2d450e86-28
0.202

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.202

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.202

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-29
0.202

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N#Cc1ccccc1OCCOCCN1CCCCC1

MAR-TRE-1c920f6f-6
0.200

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

MAR-TRE-6c5ef77a-67
0.200

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COCc1cc(C)nc(SCCOc2ccccc2)c1C#N

MAR-TRE-a3327163-72
0.200

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

MAR-TRE-a3327163-79
0.200

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COCc1cc(C)nc(SCc2ccccc2)c1C#N

MAR-TRE-1c920f6f-14
0.200

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.200

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COc1ccccc1OCCNC(=O)c1cc(N)nc2ccccc12

DAR-DIA-8e329c92-1
0.200

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

MAR-TRE-a3327163-96
0.200

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

JOR-UNI-61e7b1d5-1
0.200

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COc1ccc(F)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

EDJ-MED-bbe8e3da-3
0.198

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

EDJ-MED-6af13d92-3
0.198

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COc1ccccc1OCCNC(=O)C1CC(=O)Nc2ccccc21

MAT-POS-35d3f55a-1
0.198

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

VLA-UNK-eaa804fd-1
0.198

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N#Cc1cccnc1SCC(=O)Nc1cccc(Br)c1

MAR-TRE-1c920f6f-44
0.198

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COc1cccc(CSc2nc3c(cc2C#N)CCCCC3)c1

MAR-TRE-14ce9fd6-93
0.196

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Cc1cccc(C2CN(C(=O)CS)CCN2c2ccccc2C#N)c1

KAT-FAI-9b65c29e-1
0.196

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

MAT-POS-35d3f55a-2
0.196

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

LON-WEI-4d77710c-5
0.196

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COc1ccccc1OCCC(=O)Nc1cncc2ccccc12

MAR-UCB-f313ec4d-3
0.196

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

LON-WEI-5e7d1b3e-5
0.196

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Cn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O

MAR-TRE-14ce9fd6-25
0.196

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COc1cc(C(=O)Nc2cncc3ccccc23)cc(OC)c1C

UNK-UNK-2ede4078-34
0.196

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N#Cc1cnc(SCCOc2ccccc2)nc1N

MAR-TRE-0fda4e82-34
0.195

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.195

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.194

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CCNc1ccc(C#N)c(NC(=O)Cc2c[nH]c3ncccc23)c1

ANT-DIA-3c79be55-3
0.194

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N#Cc1ccc(NCc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-1
0.194

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N#Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-21
0.194

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O=C(NS(=O)(=O)c1ccc(CO)c(Br)c1)c1cncnc1

MAR-TRE-4f781e27-62
0.193

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N#CCCn1cc(CO)c(-c2ccccc2)n1

MAR-TRE-0fda4e82-78
0.193

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N#Cc1cccc(CNc2ccc(O)cc2)c1

MIH-UNI-6b9ca91a-5
0.193

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COc1cccc2[nH]c(=O)cc(C(=O)NCCOc3ccccc3OCC3CC3)c12

EDJ-MED-bbe8e3da-2
0.193

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

MAR-TRE-04c86cea-18
0.193

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

EDJ-MED-bbe8e3da-4
0.193

View
N#Cc1cccnc1SCC(=O)Nc1ccc(Br)c(Cl)c1

MAR-TRE-0fda4e82-29
0.192

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N#Cc1ccccc1CNC1(C#Cc2cccnc2)CCCCC1

WAR-XCH-b0339bbe-14
0.192

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

PAT-GYR-de8eec61-7
0.192

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CC(=O)c1cc(C#N)c(SCc2ccccn2)nc1C

MAR-TRE-0fda4e82-12
0.191

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COC1(C(=O)Nc2cncc3ccccc23)CCNc2c(C#N)cc(Cl)cc21

ALP-POS-fe871b40-4
0.191

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COc1ccc(C(=O)c2nc(O)sc2CCl)cc1OC

MAR-TRE-aca67d11-4
0.191

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COc1cc(O)cc(OC)c1C[C@H](NC(=O)c1ccccc1)C(=O)O

MAR-TRE-e86a56b5-94
0.191

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COc1cc(Cl)c(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

VLA-UNK-eaa804fd-3
0.190

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N#Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-cc05818f-1
0.190

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Discussion:

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