Molecule Details

LYN-UNI-c2dd631d-3 View Submission
O=c1cc(C2CCCCC2)oc2cc(F)ccc12
Molecular Properties
SMILES:
O=c1cc(C2CCCCC2)oc2cc(F)ccc12
MW: 246.11
Fraction sp3: 0.4
HBA: 2
HBD: 0
Rotatable Bonds: 1
TPSA: 30.21
cLogP: 3.98
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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COc1ccc2c(=O)cc(C3CCCCC3)oc2c1

LYN-UNI-b265e4fd-8
0.597

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O=c1cc(C2CCCCC2)oc2ccccc12

LYN-UNI-0d9431a4-6
0.559

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O=c1cc(C2CCCCC2)oc2cc(N3CCCCC3)ccc12

LYN-UNI-c2dd631d-9
0.552

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O=c1cc(C2CCCCC2)oc2cc(N3CCOCC3)ccc12

LYN-UNI-b265e4fd-4
0.529

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O=c1cc(C2CCCCC2)oc2cc(N3CCOC3)ccc12

LYN-UNI-c2dd631d-5
0.521

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O=c1cc(C2CCCCC2)oc2ccc(Br)cc12

LYN-UNI-aac70ff6-1
0.477

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O=c1cc(C2CCCCC2)oc2ccc(O)cc12

LYN-UNI-7bb260d6-4
0.477

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COc1ccc2oc(C3CCCCC3)cc(=O)c2c1

LYN-UNI-c2dd631d-4
0.456

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

LYN-UNI-7bb260d6-13
0.450

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

LYN-UNI-0d9431a4-5
0.437

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O=c1cc(C2CCCC2)oc2ccc(Br)cc12

LYN-UNI-0d9431a4-1
0.424

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

LYN-UNI-0d9431a4-4
0.413

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O=c1cc(C2CCCCC2)oc2ccc(N3CCOCC3)cc12

LYN-UNI-0d9431a4-3
0.408

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COc1ccc2oc(C3CCCC3)cc(=O)c2c1

LYN-UNI-0d9431a4-2
0.406

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

LYN-UNI-b265e4fd-5
0.400

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

LYN-UNI-7bb260d6-5
0.388

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

LYN-UNI-7bb260d6-2
0.377

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

LYN-UNI-b265e4fd-1
0.375

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

LYN-UNI-b265e4fd-10
0.371

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

LYN-UNI-b265e4fd-3
0.366

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O=c1cc(C2CC2)oc2ccc(Br)cc12

LYN-UNI-c2dd631d-11
0.343

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COc1ccc2oc(C3CC3)cc(=O)c2c1

LYN-UNI-c2dd631d-10
0.329

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COc1ccc2c(=O)cc(CC3CCCCC3)oc2c1

LYN-UNI-7bb260d6-6
0.312

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

LYN-UNI-b265e4fd-2
0.276

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O=c1cc(CC2CCCCC2)oc2ccc(O)cc12

LYN-UNI-c2dd631d-2
0.247

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

LYN-UNI-b265e4fd-6
0.235

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

LYN-UNI-c2dd631d-13
0.232

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

LYN-UNI-7bb260d6-14
0.224

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

LYN-UNI-c2dd631d-12
0.221

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COc1ccc2c(=O)cc(-c3ccccc3)oc2c1

LYN-UNI-7bb260d6-3
0.218

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O=C(NCCc1c[nH]c2ccc(F)cc12)NCC1CCCCC1

FRA-LAB-04e32718-1
0.213

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

LYN-UNI-c2dd631d-6
0.211

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

LYN-UNI-c2dd631d-1
0.208

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O=C(CCCC(=O)N1CCC(c2noc3ccc(F)cc23)CC1)Nc1nccs1

MAR-TRE-fd17a9b8-48
0.206

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O=C(Cc1n[nH]c(=O)c2ccc(F)cc12)N(Cc1ccc(Cl)c(Cl)c1)C1CCCC1

JUL-TUD-06b2044f-141
0.204

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O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-03fd2068-1
0.198

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

LYN-UNI-c2dd631d-14
0.198

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O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

BEN-DND-f06bfa8e-1
0.196

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

MAR-UNI-c84db004-7
0.196

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O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

PET-UNK-03fd2068-2
0.194

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O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCS(=O)(=O)c2cc(Cl)c(Cl)cc21

BEN-DND-f06bfa8e-4
0.194

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O=c1c(-c2cncc3ccccc23)cc(C2CCCCC2)cn1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-22
0.194

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

DAR-DIA-5d6f1b43-21
0.192

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCC1CCCCC1

MAR-TRE-b77b7921-59
0.192

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(F)cc21

ADA-UCB-dc2b944c-7
0.192

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(F)cc21

RAL-THA-05e671eb-4
0.192

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N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.192

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O=C1CCCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03ad4429-2
0.190

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O=C(Nc1cncc2ccc(F)cc12)C1COc2ccc(F)cc21

ALF-EVA-ced740bd-3
0.189

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O=C(Nc1cc(C2CC2)on1)N[C@@H]1CCOc2ccc(F)cc21

JAG-UCB-c61058a9-43
0.189

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

LYN-UNI-7bb260d6-10
0.189

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1ccc(F)cc1F

MAR-TRE-04c86cea-9
0.189

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1cc(F)ccc1F

MAR-TRE-74c6519b-16
0.189

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O=C(Nc1cncc2ccccc12)C1COc2ccc(F)cc21

ALF-EVA-ced740bd-4
0.188

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O=C(O)c1c[nH]c2cc(F)ccc2c1=O

DEN-EUR-293438d2-1
0.187

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CNC(=O)[C@H](CO)N1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-14
0.186

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CNC(=O)[C@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-20
0.184

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CS(=O)(=O)N1Cc2cc(F)c(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

PET-UNK-03fd2068-6
0.183

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O=C(Nc1cncc2cc(F)ccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-b7309adf-1
0.183

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O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-2c6614b6-5
0.183

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O=C1NC[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc21

PET-UNK-7279c968-5
0.183

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O=C1NCC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc21

ALP-POS-6f6ae286-1
0.183

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O=C(Nc1cncc2cc(F)ccc12)[C@H]1CCS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-86c60949-1
0.183

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CNC(=O)[C@@H](C(C)O)N1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-7
0.183

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N#CCc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-8
0.182

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O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1e13ef09-1
0.181

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O=C(Nc1cncc2cc(F)ccc12)C12CC(C1)Oc1ccc(Cl)cc12

EDJ-MED-c3ea9889-6
0.181

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O=C(CCCC(=O)N1CCC(c2noc3ccc(F)cc23)CC1)Nc1cccnc1

KEI-TRE-d5e2018a-96
0.180

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O=C(CCCC(=O)N1CCC(c2noc3ccc(F)cc23)CC1)Nc1cccnc1

MAR-TRE-fd17a9b8-76
0.180

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)ccc21

RAL-THA-05e671eb-13
0.180

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CNc1ccc(F)cc1[C@H](O)C(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-5
0.180

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1cccc(F)c1

MAR-TRE-f6f5f473-45
0.179

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O=C(c1ncoc1C1CC1)N1CCOc2cc(F)ccc2C1

JAG-UCB-c61058a9-10
0.179

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O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cc(F)cc21

ALP-POS-c86619f0-1
0.178

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O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-696356e4-1
0.178

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O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-1
0.178

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O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-7
0.178

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O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-2
0.178

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O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1CCC1

EDJ-MED-e69ed63d-9
0.178

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O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NCC1CC1

EDJ-MED-e69ed63d-15
0.178

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CNC(=O)[C@H](CCSC)N1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-4
0.178

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CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-0186a59b-5
0.177

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CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-e119ab4f-1
0.177

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CNC(=O)CN1C(=O)c2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1C

EDG-MED-ee636701-2
0.177

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CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-c7726e07-1
0.177

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CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

MAT-POS-c7726e07-2
0.177

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O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-31
0.176

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O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-5
0.176

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CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

PET-UNK-03fd2068-4
0.176

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

MAR-TRE-aca67d11-48
0.176

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O=C1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03ad4429-1
0.176

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O=C1CCCCC(C(=O)Nc2ccc(-c3nc[nH]n3)cc2F)N1

COM-UCB-8c7d23dc-13
0.175

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O=C(CC1CCCCC1)Nc1cccnc1-c1cc2ccccc2o1

MED-UNK-e6e8ef8a-8
0.175

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O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-ec6d90b7-5
0.175

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O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-ec6d90b7-7
0.175

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O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

EDJ-MED-611d11e7-5
0.175

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CN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-34
0.175

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O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

EDJ-MED-611d11e7-6
0.175

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O=C(Nc1cncc2ccc(F)cc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-6
0.175

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O=C(Nc1cncc2ccccc12)C1CCOc2c1[nH]c(Cl)cc2=O

BEN-BAS-c2bc0d80-5
0.175

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Discussion:

Contributor: Lynda Brown, University of Southampton - Thu, 14 May 2020 13:52:56 +0000