Molecule Details

LYN-UNI-b265e4fd-8 View Submission
COc1ccc2c(=O)cc(C3CCCCC3)oc2c1
Molecular Properties
SMILES:
COc1ccc2c(=O)cc(C3CCCCC3)oc2c1
MW: 258.13
Fraction sp3: 0.44
HBA: 3
HBD: 0
Rotatable Bonds: 2
TPSA: 39.44
cLogP: 3.85
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter14_thio_oxopyrylium_salt

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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OCC1CN(Cc2ccccc2)CCO1

AAR-POS-0daf6b7e-30

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COc1ccc2oc(C3CCCCC3)cc(=O)c2c1

LYN-UNI-c2dd631d-4
0.645

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O=c1cc(C2CCCCC2)oc2cc(F)ccc12

LYN-UNI-c2dd631d-3
0.597

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COc1ccc2oc(C3CCCC3)cc(=O)c2c1

LYN-UNI-0d9431a4-2
0.587

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O=c1cc(C2CCCCC2)oc2ccccc12

LYN-UNI-0d9431a4-6
0.532

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COc1ccc2c(=O)cc(CC3CCCCC3)oc2c1

LYN-UNI-7bb260d6-6
0.529

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O=c1cc(C2CCCCC2)oc2cc(N3CCCCC3)ccc12

LYN-UNI-c2dd631d-9
0.529

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O=c1cc(C2CCCCC2)oc2cc(N3CCOCC3)ccc12

LYN-UNI-b265e4fd-4
0.507

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O=c1cc(C2CCCCC2)oc2cc(N3CCOC3)ccc12

LYN-UNI-c2dd631d-5
0.500

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COc1ccc2oc(C3CC3)cc(=O)c2c1

LYN-UNI-c2dd631d-10
0.500

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O=c1cc(C2CCCCC2)oc2ccc(Br)cc12

LYN-UNI-aac70ff6-1
0.456

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O=c1cc(C2CCCCC2)oc2ccc(O)cc12

LYN-UNI-7bb260d6-4
0.456

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COc1ccc2c(=O)cc(-c3ccccc3)oc2c1

LYN-UNI-7bb260d6-3
0.441

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CCC(CC)c1cc(=O)c2ccc(OC)cc2o1

LYN-UNI-c2dd631d-1
0.433

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COc1ccc2c(=O)cc(-c3ccc(F)cc3)oc2c1

LYN-UNI-b265e4fd-2
0.429

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O=c1cc(C2CCCCC2)oc2ccc(-c3ccccc3)cc12

LYN-UNI-0d9431a4-5
0.419

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CN1CCN(c2ccc3oc(C4CCCCC4)cc(=O)c3c2)CC1

LYN-UNI-0d9431a4-4
0.416

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COc1ccc2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1

LYN-UNI-b265e4fd-6
0.411

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O=c1cc(C2CCCC2)oc2ccc(Br)cc12

LYN-UNI-0d9431a4-1
0.406

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O=c1cc(C2CCCCC2)oc2ccc(N3CCOCC3)cc12

LYN-UNI-0d9431a4-3
0.392

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COc1ccc2c(=O)cc(-c3ccc(OCc4ccccc4)cc3)oc2c1

MAR-UNI-c84db004-7
0.361

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COc1ccc2c(=O)cc(-c3cc(OCc4ccccc4)ccc3OC)oc2c1

MAR-UNI-c84db004-2
0.341

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O=c1cc(C2CC2)oc2ccc(Br)cc12

LYN-UNI-c2dd631d-11
0.329

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COc1ccc2c(=O)c(C(=O)C(C)C)c(C(C)C)oc2c1

LYN-UNI-c2dd631d-8
0.312

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COc1ccc2oc(-c3ccccc3)cc(=O)c2c1

LYN-UNI-c2dd631d-15
0.286

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COc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1

LYN-UNI-7bb260d6-11
0.278

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COc1ccc2oc(-c3ccc(C(F)(F)F)cc3)cc(=O)c2c1

LYN-UNI-7bb260d6-1
0.268

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COc1ccc2c(CSc3nnc(-c4ccoc4C)o3)cc(=O)oc2c1

KRI-MAR-d2e3ef86-8
0.255

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COc1ccc2c(=O)c(O)c(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)oc2c1

MAR-UNI-c84db004-20
0.245

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O=c1cc(CC2CCCCC2)oc2ccc(O)cc12

LYN-UNI-c2dd631d-2
0.237

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N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.233

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O=c1cc(-c2ccccc2)oc2cc(N3CCCCC3)ccc12

LYN-UNI-7bb260d6-14
0.230

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O=c1cc(-c2ccco2)oc2cc(N3CCCCC3)ccc12

LYN-UNI-c2dd631d-12
0.227

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COc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)noc2c1

JAG-UCB-52b62a6f-10
0.221

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O=c1cc(-c2ccc(F)cc2)oc2cc(F)ccc12

LYN-UNI-b265e4fd-5
0.221

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COc1ccc2c3c([nH]c2c1)C(C)=NCC3

MAR-UCB-195bc32d-15
0.220

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O=c1cc(C(F)(F)F)oc2cc(F)ccc12

LYN-UNI-7bb260d6-13
0.216

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O=c1cc(-c2ccccc2)oc2cc(F)ccc12

LYN-UNI-7bb260d6-5
0.215

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COc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cc(=O)[nH]c2c1

JAG-UCB-c61058a9-46
0.215

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O=c1cc(-c2cccc(Cl)c2)oc2cc(F)ccc12

LYN-UNI-b265e4fd-1
0.214

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COc1ccnc(C(F)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-13
0.214

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COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)noc2c1

EDJ-MED-c8e7a002-1
0.213

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COc1ccc(OCc2ccccc2)cc1-c1cc(=O)c2ccccc2o1

MAR-UNI-c84db004-5
0.211

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COc1ccc2c(c1)C(C(=O)Nc1cncnc1C)CCC2

BAR-COM-0f94fc3d-50
0.211

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O=c1cc(-c2ccc(Cl)cc2)oc2cc(F)ccc12

LYN-UNI-7bb260d6-2
0.210

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C=Cc1ccc2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1

LYN-UNI-c2dd631d-13
0.209

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O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2cc(F)ccc12

LYN-UNI-b265e4fd-10
0.207

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COc1ccc2oc(=O)c(C(=O)NCCO)cc2c1

MAR-TRE-fd17a9b8-57
0.207

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O=c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)oc2cc(F)ccc12

LYN-UNI-b265e4fd-3
0.205

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COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1

MAR-TRE-ebcc4ad6-36
0.205

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Cc1cc(=O)oc2cc(OCCC#N)ccc12

MAR-TRE-1c920f6f-50
0.205

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COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1[C@H]3CC[C@@H]1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21

TAL-GIT-1fe20059-1
0.205

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CN1CCN(c2ccc3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc3c2)CC1

LYN-UNI-c2dd631d-6
0.204

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COc1ccc2c(c1)CCCC2CNc1cn[nH]c(=O)c1Cl

AUS-ARG-7cfdce8f-3
0.202

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COc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-14
0.202

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)C5CCCCC5)CC4)cc3o2)c(Br)c1

DRA-CSI-7ec17797-17
0.200

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O=c1cc(-c2ccc(OCc3ccccc3)cc2)oc2ccccc12

MAR-UNI-c84db004-9
0.200

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COc1ccc2c(OC3CC4C(=O)Nc5cc(C(F)(F)F)ccc5C(=O)C4C3)cc(-n3cccn3)nc2c1

ARI-TAT-26e9d03d-2
0.200

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COc1ccc(C(=O)c2ccccc2O)c(O)c1

MAR-UCB-195bc32d-37
0.200

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COc1ccc(C2CC(=O)c3c(O)cc(OC)cc3O2)cc1

ALE-EST-30179844-1
0.200

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2nnc(C3CCCCC3)o2)c1

CHO-MSK-6e55470f-7
0.200

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COc1ccc2c(N)n(C(=O)C3CCOc4ccc(Cl)cc43)nc2c1

ALP-POS-e2fddb0f-1
0.200

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COc1ccc2c(c1)C(C(=O)Nc1c(F)ccnc1F)CCC2

BAR-COM-0f94fc3d-17
0.198

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COc1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1

ALP-POS-6f6ae286-7
0.196

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COc1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1

EDG-MED-f9979214-2
0.196

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COc1ccc(CN2CCC(C(=O)NCCN3CCOCC3)CC2)c(OC)c1

MAR-TRE-fd17a9b8-36
0.196

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O=c1cc(-c2ccc(Cl)cc2)oc2cc(N3CCOCC3)ccc12

LYN-UNI-7bb260d6-10
0.196

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COc1ccc2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-35
0.195

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COc1ccc([C@@H](C)NC(=O)Cn2c(=O)n(C3CCCCC3)c3ncccc32)cc1

MAR-TRE-04c86cea-11
0.194

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COc1ccc(OC)c([C@H]2CCCN2C(=O)CCl)c1

MAR-TRE-6a44bbf2-82
0.193

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COc1c(NC(C)=O)cccc1N1CCCC1=O

MAK-UNK-7a704a63-21
0.193

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COc1c(NC(C)=O)cccc1N1CCCC1=O

MAK-UNK-c8c8f7e2-37
0.193

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COc1ccnc(C(=O)NCCc2nc(C)cc(=O)[nH]2)c1

MAR-TRE-c8530538-52
0.191

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3o2)cc1

DRA-CSI-3ab97369-3
0.191

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)C5CC5)CC4)cc3o2)cc1

DRA-CSI-3ab97369-2
0.190

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COc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-8
0.190

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COc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)[nH]nc2c1

JAG-UCB-52b62a6f-12
0.190

View
COc1ccc2c(N)nn(C(=O)C3CCOc4ccc(Cl)cc43)c2c1

ALP-POS-79636100-2
0.190

View
N#CCc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-8
0.190

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2coc(C3CCCCC3)n2)c1

CHO-MSK-6e55470f-2
0.190

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Cc1ncc(-c2ccc(NC(=O)C3CCCCC(=O)N3)cc2)o1

COM-UCB-1ef4e90e-5
0.189

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COc1ccc2c(CCn3ccn(CCc4c[nH]c5cc(OC)ccc45)c3=[Au+]Cl)c[nH]c2c1

MAR-TRE-d3c2bf0e-19
0.189

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COc1ccc2c(c1)C(C(=O)Nc1cnccc1-n1cccn1)CCC2

BAR-COM-0f94fc3d-43
0.189

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COc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAT-POS-f9802937-7
0.189

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COc1ccc2[nH]c3c(c2c1)CCN3C(C)=O

JOH-MEM-5e386bbd-4
0.188

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-19
0.188

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3o2)cc1

DRA-CSI-3ab97369-1
0.188

View
COc1cccc(CNC(=O)Cn2c(=O)n(C3CCCCC3)c3ncccc32)c1

MAR-TRE-04c86cea-20
0.188

View
Cc1c(C2CCCCC2)cc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-21
0.187

View
Cc1cc(=O)oc2cc(Oc3nc(-c4cccnc4)nc4ccccc34)ccc12

BRU-UNI-248b30bc-31
0.185

View
COc1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)c2c1

MAT-POS-96f51285-6
0.185

View
COc1ccc2cncc(NC(=O)[C@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

MAT-POS-ec6d90b7-6
0.185

View
COc1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-611d11e7-8
0.185

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COc1ccc2c(c1)C(CO)(NC(=O)c1cncnc1)CC2

MAR-TRE-92684b97-73
0.185

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COc1ccc2c(c1)CC(C)CC2NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-90
0.185

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COc1ccc2c(c1)CN(C(=O)CCl)C(c1ccccc1)C2

NAU-LAT-64f4b287-4
0.185

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COc1ccc2c(OC3CC4C(=O)NC5(CCCCCCCCCC(=O)N(C)C5)C(=O)N4C3)cc(-n3cccc3)nc2c1

ARI-TAT-5792557e-2
0.185

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COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-13
0.184

View
COc1ccc2c(c1)C(CCNC(C)=O)C(=O)N2

JOH-MEM-5e386bbd-1
0.184

View
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC

HYU-PHA-b2f04c4b-1
0.184

View
COc1ccc2cncc(NC(=O)[C@@H]3CCOc4cc(F)c(Cl)cc43)c2c1

EDJ-MED-611d11e7-9
0.183

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Discussion:

Contributor: Lynda, University of Southampton - Thu, 14 May 2020 14:23:02 +0000