Molecule Details

LYN-UNI-b265e4fd-9 View Submission
O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2ccc(Br)cc12
Molecular Properties
SMILES:
O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2ccc(Br)cc12
MW: 367.97
Fraction sp3: 0.06
HBA: 2
HBD: 0
Rotatable Bonds: 1
TPSA: 30.21
cLogP: 5.24
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter9_metal

Filter14_thio_oxopyrylium_salt

aryl bromide

high halogen content (>3)

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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OCC1CN(Cc2ccccc2)CCO1

AAR-POS-0daf6b7e-30

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O=c1cc(-c2ccccc2)oc2ccc(Br)cc12

LYN-UNI-7bb260d6-7
0.638

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

LYN-UNI-7bb260d6-1
0.609

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

LYN-UNI-b265e4fd-10
0.508

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

LYN-UNI-c2dd631d-13
0.493

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

LYN-UNI-b265e4fd-6
0.478

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

LYN-UNI-c2dd631d-6
0.442

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Cc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1

LYN-UNI-7bb260d6-8
0.406

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O=c1cc(C2CC2)oc2ccc(Br)cc12

LYN-UNI-c2dd631d-11
0.394

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

LYN-UNI-7bb260d6-11
0.389

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O=c1cc(C2CCCC2)oc2ccc(Br)cc12

LYN-UNI-0d9431a4-1
0.371

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O=c1cc(C2CCCCC2)oc2ccc(Br)cc12

LYN-UNI-aac70ff6-1
0.361

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COc1ccc2oc(-c3ccccc3)cc(=O)c2c1

LYN-UNI-c2dd631d-15
0.361

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O=c1cc(CC2CC=CC2)oc2ccc(Br)cc12

LYN-UNI-c2dd631d-14
0.356

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

LYN-UNI-b265e4fd-5
0.348

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

LYN-UNI-b265e4fd-3
0.338

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

LYN-UNI-7bb260d6-2
0.329

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

LYN-UNI-b265e4fd-2
0.303

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

LYN-UNI-7bb260d6-5
0.301

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

MAR-UNI-c84db004-9
0.289

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

LYN-UNI-7bb260d6-10
0.267

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COc1ccc2c(=O)cc(-c3ccccc3)oc2c1

LYN-UNI-7bb260d6-3
0.260

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O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12

MAR-TRE-fffca54f-56
0.250

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

LYN-UNI-7bb260d6-14
0.247

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

LYN-UNI-b265e4fd-1
0.247

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O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12

MAR-TRE-ebcc4ad6-17
0.247

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

MAR-UNI-c84db004-7
0.244

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Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2

MAT-POS-1e0c1c67-1
0.244

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

MAR-TRE-ebcc4ad6-36
0.237

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

LYN-UNI-7bb260d6-13
0.236

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C=C1CCN(c2ccc(C(F)(F)F)cc2)C1=O

MAR-UNK-2ebea07b-1
0.225

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O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12

MAR-TRE-ebcc4ad6-48
0.215

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

HYU-PHA-b2f04c4b-1
0.214

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COc1ccc2c(c1)CC=C(c1ccc(C(F)(F)F)cc1)O2

LYN-UNI-c2dd631d-7
0.212

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O=C(c1ccc(-c2ccc(Cl)cc2)o1)C(F)(F)c1cncc(Br)c1

MAD-UNK-1ae5b2f6-1
0.211

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O=C(c1ccc(-c2ccc(Cl)cc2)o1)C(F)(F)c1cncc(Br)c1

MAD-UNK-2e40074f-1
0.211

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O=c1cc(CCCCCBr)oc2ccc(O)cc12

LYN-UNI-b265e4fd-7
0.207

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COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1

TER-UNK-b9d4d16f-6
0.206

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O=c1cc(-c2ccc(O)c(O)c2)oc2c1ccc1ccccc12

BRU-UNI-418e22dc-11
0.205

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O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)c1ccco1

MAT-POS-ea426761-18
0.202

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COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O

SAL-UNI-60119594-8
0.200

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O=C(O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1

MAR-UCB-195bc32d-59
0.198

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

LYN-UNI-0d9431a4-5
0.195

View
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12

TIM-UNK-d2baf6b8-1
0.195

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O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12

MAR-TRE-fffca54f-55
0.195

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-7ec17797-15
0.193

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O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-32
0.191

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Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1

JOH-UNI-c7afdb96-18
0.190

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Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccco4)ccc3c2=O)c1

MAT-POS-ea426761-19
0.188

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COc1ccc2oc(C3CC3)cc(=O)c2c1

LYN-UNI-c2dd631d-10
0.188

View
N#Cc1c[nH]c2ccc(C(F)(F)F)cc12

ABI-SAT-aa268ad7-1
0.187

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-4
0.184

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

DRA-CSI-7ec17797-2
0.184

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Brc1ccc2oc(-c3cnc4ccccc4n3)nc2c1

DRV-DNY-5c7d8ee8-2
0.184

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1

DRR-IMP-dff87f5e-6
0.183

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C)C(=O)Nc1ccc(OC)cc1

RAL-MED-9a5eb9cb-18
0.183

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)CC1

NIM-UNI-05f93fcc-10
0.183

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CC(=O)/C(C#N)=C(\O)Nc1ccc(C(F)(F)F)cc1

LON-WEI-1908424e-12
0.182

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C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1

JOH-UNI-c7afdb96-16
0.182

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O=c1cc(CC2CCCCC2)oc2ccc(O)cc12

LYN-UNI-c2dd631d-2
0.181

View
O=c1cc(C2CCCCC2)oc2ccc(O)cc12

LYN-UNI-7bb260d6-4
0.181

View
COc1ccc2oc(C3CCCC3)cc(=O)c2c1

LYN-UNI-0d9431a4-2
0.179

View
CN1CCN(CCC(=O)c2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)CC1

SKY-OHS-b36f3c04-1
0.177

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N#CCSc1ncnc2c1oc1ccccc12

MAR-TRE-0fda4e82-7
0.176

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Fc1ccc2nc(Cl)c(-c3nc4cc(Br)ccc4o3)cc2c1

DRV-DNY-5c7d8ee8-5
0.176

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

LYN-UNI-c2dd631d-12
0.176

View
O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccc(C(F)(F)F)cc1

PAT-GYR-de8eec61-2
0.175

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O=[N+]([O-])c1cc(F)cc2cc(-c3nc4cc(Br)ccc4o3)c(Cl)nc12

DRV-DNY-5c7d8ee8-9
0.175

View
CSCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1

LAV-MCD-880a620a-1
0.175

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O=c1cc(C2CCCCC2)oc2ccccc12

LYN-UNI-0d9431a4-6
0.175

View
Clc1nc2ccc(Br)cc2cc1-c1nc2cc(Br)ccc2o1

DRV-DNY-5c7d8ee8-7
0.174

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COc1ccc2oc(C3CCCCC3)cc(=O)c2c1

LYN-UNI-c2dd631d-4
0.174

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

LYN-UNI-0d9431a4-4
0.174

View
O=P(O)(O)C(F)(F)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1

MAR-UCB-195bc32d-40
0.174

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O=C(Nc1cncc2ccccc12)C(F)(F)c1ccc(Cl)c(Cl)c1

MAT-POS-fce787c2-6
0.174

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

LYN-UNI-c2dd631d-1
0.173

View
N#Cc1cccc(C(CCc2ccc(C(F)(F)F)cc2)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-52
0.173

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC1CC1)c1cccnc1

NIM-NMI-8bb27a2b-17
0.172

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COC(=O)C(Cc1c[nH]c2ccc(Br)cc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-26
0.172

View
N#Cc1cccc(C(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(C(F)(F)F)cc2)c1

FAR-UNI-736b943a-9
0.172

View
Cc1cccc(NC2CCN(C(=O)c3cc(=O)c4cc(Br)ccc4[nH]3)CC2)c1

KRI-MAR-d2e3ef86-3
0.171

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Cc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-0fda4e82-15
0.170

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cncnc1

WIL-UNI-a125ac6f-1
0.170

View
O=C1Cc2ccc(Br)cc2N1

MAT-POS-162a9720-3
0.169

View
Clc1nc2ccccc2cc1-c1nc2cc(Br)ccc2o1

DRV-DNY-5c7d8ee8-4
0.169

View
O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12

VIC-UNK-b812fd5a-1
0.168

View
O=c1cc(C2CCCCC2)oc2cc(F)ccc12

LYN-UNI-c2dd631d-3
0.167

View
Clc1ccc2nc(Cl)c(-c3nc4cc(Br)ccc4o3)cc2c1

DRV-DNY-5c7d8ee8-6
0.167

View
O=[N+]([O-])c1ccc2nc(Cl)c(-c3nc4cc(Br)ccc4o3)cc2c1

DRV-DNY-5c7d8ee8-8
0.167

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)C(C)(C)C

RAL-MED-9a5eb9cb-16
0.167

View
CC(NC(=O)c1cncnc1)(C(=O)O)c1cc(Br)ccc1F

MAR-TRE-8190bb11-92
0.167

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC1CCCC1)c1cccnc1

RAL-MED-9a5eb9cb-15
0.165

View
O=[N+]([O-])c1cc(Cl)cc2cc(-c3nc4cc(Br)ccc4o3)c(Cl)nc12

DRV-DNY-5c7d8ee8-10
0.165

View
O=[N+]([O-])c1cc(Br)cc2cc(-c3nc4cc(Br)ccc4o3)c(Cl)nc12

DRV-DNY-5c7d8ee8-11
0.165

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(N)=O)c1cccnc1

RAL-MED-9a5eb9cb-11
0.165

View
O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Br)ccc2N1

MAT-POS-8d5af1ef-1
0.163

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

MAR-UNI-c84db004-5
0.163

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-4
0.163

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

RAL-MED-9a5eb9cb-12
0.163

View
C=CC(=O)N1Cc2ccc(C(F)(F)F)cc2C(c2ccccc2Cl)C1

RAV-REL-e0cd5b56-1
0.163

View
FC(F)(F)c1ccc(Cc2c[nH]c3ncccc23)cc1

JON-UNI-57097b3f-2
0.163

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Discussion:

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