Molecule Details

LYN-UNI-7bb260d6-7 View Submission
O=c1cc(-c2ccccc2)oc2ccc(Br)cc12
Molecular Properties
SMILES:
O=c1cc(-c2ccccc2)oc2ccc(Br)cc12
MW: 299.98
Fraction sp3: 0.0
HBA: 2
HBD: 0
Rotatable Bonds: 1
TPSA: 30.21
cLogP: 4.22
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7797339727
MolPort: MolPort-003-699-944

Filter9_metal

Filter14_thio_oxopyrylium_salt

aryl bromide

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(-c2ccc(C(F)(F)F)cc2)oc2ccc(Br)cc12

LYN-UNI-b265e4fd-9
0.638

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COc1ccc2oc(-c3ccccc3)cc(=O)c2c1

LYN-UNI-c2dd631d-15
0.576

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

LYN-UNI-7bb260d6-5
0.452

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O=c1cc(C2CC2)oc2ccc(Br)cc12

LYN-UNI-c2dd631d-11
0.450

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COc1ccc2c(=O)cc(-c3ccccc3)oc2c1

LYN-UNI-7bb260d6-3
0.438

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

LYN-UNI-7bb260d6-8
0.415

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

LYN-UNI-c2dd631d-14
0.403

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

LYN-UNI-7bb260d6-14
0.403

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O=c1cc(C2CCCC2)oc2ccc(Br)cc12

LYN-UNI-0d9431a4-1
0.400

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O=c1cc(C2CCCCC2)oc2ccc(Br)cc12

LYN-UNI-aac70ff6-1
0.388

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

MAR-TRE-ebcc4ad6-48
0.379

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

LYN-UNI-7bb260d6-11
0.377

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

LYN-UNI-7bb260d6-1
0.361

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

MAR-UNI-c84db004-9
0.342

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

LYN-UNI-b265e4fd-5
0.294

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

MAR-UNI-c84db004-7
0.289

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

LYN-UNI-0d9431a4-5
0.286

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

LYN-UNI-7bb260d6-2
0.278

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

LYN-UNI-b265e4fd-10
0.274

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

LYN-UNI-c2dd631d-13
0.273

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

LYN-UNI-b265e4fd-2
0.270

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

LYN-UNI-b265e4fd-1
0.263

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

LYN-UNI-b265e4fd-6
0.260

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CC(=O)Nc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1

NAU-LAT-ec9c7557-1
0.253

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

LYN-UNI-7bb260d6-10
0.253

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O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccco1

MAT-POS-ea426761-17
0.253

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

LYN-UNI-c2dd631d-6
0.247

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

LYN-UNI-b265e4fd-3
0.237

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O=c1cc(CCCCCBr)oc2ccc(O)cc12

LYN-UNI-b265e4fd-7
0.237

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

MAR-TRE-fffca54f-56
0.233

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

BRU-UNI-418e22dc-11
0.232

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

MAR-TRE-ebcc4ad6-17
0.230

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

MAR-UNI-c84db004-5
0.225

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

MAR-TRE-ebcc4ad6-36
0.221

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O=c1cc(C2CCCCC2)oc2ccccc12

LYN-UNI-0d9431a4-6
0.219

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N#CCSc1ncnc2c1oc1ccccc12

MAR-TRE-0fda4e82-7
0.218

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

MAR-UNI-c84db004-2
0.217

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COc1ccc2oc(C3CC3)cc(=O)c2c1

LYN-UNI-c2dd631d-10
0.216

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O=c1c(-c2ccccc2)coc2ccccc12

KTA-UNK-ec872bc6-2
0.214

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

HYU-PHA-b2f04c4b-1
0.212

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Brc1ccc2oc(-c3cnc4ccccc4n3)nc2c1

DRV-DNY-5c7d8ee8-2
0.210

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O=c1cc(CC2CCCCC2)oc2ccc(O)cc12

LYN-UNI-c2dd631d-2
0.208

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Clc1nc2ccccc2cc1-c1nc2cc(Br)ccc2o1

DRV-DNY-5c7d8ee8-4
0.207

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O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1cccc(F)c1

KRI-MAR-d2e3ef86-25
0.207

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O=C(CCl)N1CCN(C(c2ccccc2)c2cc(-c3ccccc3)on2)CC1

GIA-UNK-7337c2f3-14
0.205

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C=CC(=O)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-10dfa458-8
0.200

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

LYN-UNI-c2dd631d-12
0.200

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

LYN-UNI-0d9431a4-4
0.198

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O=C(c1cc(=O)c2ccccc2o1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-48
0.195

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Cc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-0fda4e82-15
0.195

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O=C1C(=O)N(Cc2ccccc2)c2cc(Br)ccc21

LOR-NEU-c8f11034-9
0.195

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

MAR-TRE-4f781e27-26
0.194

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

MAR-TRE-fffca54f-55
0.192

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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
0.192

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O=c1cc(C2CCCCC2)oc2ccc(O)cc12

LYN-UNI-7bb260d6-4
0.192

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

TIM-UNK-d2baf6b8-1
0.192

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N#CCCn1nc(-c2ccccc2)cc1O

MAR-TRE-1c920f6f-73
0.192

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COc1ccc2oc(C3CCCC3)cc(=O)c2c1

LYN-UNI-0d9431a4-2
0.190

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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
0.186

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O=c1c2ccc(Br)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

RAI-NOV-c18e0037-1
0.186

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Cn1c2cccc(C(=O)O)c2nc2ccc3c(-c4ccccc4)c(=O)[nH]c(=O)c3c21

BER-UNK-c44c38d5-2
0.186

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NS(=O)(=O)c1ccc(Br)cc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-07311286-1
0.185

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Clc1nc2ccc(Br)cc2cc1-c1nc2cc(Br)ccc2o1

DRV-DNY-5c7d8ee8-7
0.185

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COc1ccc2oc(C3CCCCC3)cc(=O)c2c1

LYN-UNI-c2dd631d-4
0.185

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O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccc(Br)cc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-6
0.185

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

LYN-UNI-c2dd631d-1
0.184

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O=C(C(Br)Br)C(Nc1ccccc1)C(O)c1ccc(Br)cc1

GGM-FNM-12cd6902-1
0.184

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O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-af83ef51-1
0.183

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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
0.183

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CCc1ccc2oc(=O)cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1

MAT-POS-b5746674-116
0.183

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O=c1cc(C2CCCCC2)oc2ccc(N3CCOCC3)cc12

LYN-UNI-0d9431a4-3
0.182

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O=C(NCCc1c[nH]c2ccc(Br)cc12)c1cncnc1

MAR-TRE-92684b97-67
0.182

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

KRI-MAR-d2e3ef86-3
0.180

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O=C(Br)C(=O)C(Nc1ccccc1)C(O)(O)c1ccc(Br)cc1

GGM-FNM-12cd6902-2
0.179

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O=C(Sc1cncc(Br)c1)c1ccccc1

JON-UIO-d041ac75-1
0.178

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O=c1[nH]nc(SCc2cccc(Br)c2)n1CCc1ccccc1

KRI-MAR-d2e3ef86-11
0.178

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CC(=O)N1CCN(S(=O)(=O)c2cccc(-c3ccccc3)c2)CC1

ANT-OPE-7824651a-2
0.177

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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
0.177

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

DRV-DNY-5c7d8ee8-6
0.176

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

DRV-DNY-5c7d8ee8-8
0.176

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CCc1ccc2oc(Br)c(CC(=O)Nc3cccnc3)c2c1

MAR-TRE-f6f5f473-95
0.176

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccc(Br)cc1

MAR-TRE-f6f5f473-20
0.175

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NCC(CC(=O)O)c1ccccc1

VLA-UNK-b5cf542b-1
0.175

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CCc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-a3327163-13
0.174

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(-c3ccccc3)c2)CC1

GIA-UNK-7337c2f3-11
0.174

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NC(=O)Oc1c(Br)cccc1C(=O)Sc1cncc(Br)c1

JON-UIO-d041ac75-10
0.174

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

DRV-DNY-5c7d8ee8-11
0.174

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

DRV-DNY-5c7d8ee8-10
0.174

View
Cn1ccn(C(Cc2c[nH]c3ccc(Br)cc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-51
0.174

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Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C

MAR-TRE-ebcc4ad6-44
0.173

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O=C(Cc1cccc(Br)c1)Nc1cncc2ccccc12

PET-UNK-c9c1e0d8-1
0.172

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

DRV-DNY-5c7d8ee8-5
0.172

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CCOc1ccccc1CN1C(=O)C(=O)c2cc(Br)ccc21

LOR-NOR-30067bb9-6
0.172

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

DRV-DNY-5c7d8ee8-9
0.172

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

MAT-POS-8d5af1ef-1
0.172

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O=c1oc(Nc2ccccc2)nc2ccccc12

LON-WEI-4d77710c-72
0.171

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O=c1oc(Nc2ccccc2)nc2ccccc12

MAT-POS-ea426761-13
0.171

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O=c1oc(Nc2ccccc2)nc2ccccc12

LON-WEI-5e7d1b3e-72
0.171

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O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1

KTA-UNK-ec872bc6-1
0.171

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N#Cc1ccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1

MAR-TRE-14ce9fd6-73
0.170

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Discussion:

Contributor: Lynda Brown, University of Southampton - Thu, 14 May 2020 20:56:34 +0000