Molecule Details

LYN-UNI-b265e4fd-3 View Submission
O=c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)oc2cc(F)ccc12
Molecular Properties
SMILES:
O=c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)oc2cc(F)ccc12
MW: 376.03
Fraction sp3: 0.12
HBA: 2
HBD: 0
Rotatable Bonds: 1
TPSA: 30.21
cLogP: 5.64
Covalent Warhead: ✗
Covalent Fragment: ✗

Polyfluorinated compounds

Filter14_thio_oxopyrylium_salt

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(-c2ccc(C(F)(F)F)cc2)oc2cc(F)ccc12

LYN-UNI-b265e4fd-10
0.702

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

LYN-UNI-b265e4fd-5
0.614

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

LYN-UNI-7bb260d6-5
0.593

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

LYN-UNI-7bb260d6-2
0.574

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

LYN-UNI-b265e4fd-1
0.538

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

LYN-UNI-7bb260d6-13
0.492

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

LYN-UNI-b265e4fd-6
0.443

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

LYN-UNI-c2dd631d-13
0.437

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

LYN-UNI-c2dd631d-6
0.410

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

LYN-UNI-b265e4fd-2
0.400

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O=c1cc(C2CCCCC2)oc2cc(F)ccc12

LYN-UNI-c2dd631d-3
0.366

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

LYN-UNI-7bb260d6-1
0.342

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O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2ccc(Br)cc12

LYN-UNI-b265e4fd-9
0.338

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COc1ccc2c(=O)cc(-c3ccccc3)oc2c1

LYN-UNI-7bb260d6-3
0.333

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

LYN-UNI-7bb260d6-14
0.312

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

LYN-UNI-7bb260d6-10
0.301

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

MAR-UNI-c84db004-7
0.276

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

LYN-UNI-c2dd631d-12
0.247

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COc1ccc2oc(-c3ccccc3)cc(=O)c2c1

LYN-UNI-c2dd631d-15
0.244

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

LYN-UNI-7bb260d6-11
0.237

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

LYN-UNI-7bb260d6-7
0.237

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

MAR-UNI-c84db004-9
0.233

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

LYN-UNI-7bb260d6-8
0.231

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

MAR-UNI-c84db004-2
0.221

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

LYN-UNI-c2dd631d-1
0.221

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COc1ccc2c(=O)cc(CC3CCCCC3)oc2c1

LYN-UNI-7bb260d6-6
0.214

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

LYN-UNI-c2dd631d-8
0.207

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

BRU-UNI-418e22dc-11
0.207

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

MAR-TRE-fffca54f-56
0.205

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COc1ccc2c(=O)cc(C3CCCCC3)oc2c1

LYN-UNI-b265e4fd-8
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
0.204

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

MAR-TRE-aca67d11-48
0.200

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O=c1cc(C2CCCCC2)oc2cc(N3CCOC3)ccc12

LYN-UNI-c2dd631d-5
0.198

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

TIM-UNK-d2baf6b8-1
0.198

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

MAR-TRE-fffca54f-55
0.198

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O=c1cc(C2CCCCC2)oc2cc(N3CCCCC3)ccc12

LYN-UNI-c2dd631d-9
0.193

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

ABI-SAT-aa268ad7-1
0.189

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

MAR-TRE-ebcc4ad6-48
0.188

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

MAR-TRE-ebcc4ad6-17
0.188

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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
0.188

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O=c1cc(C2CCCCC2)oc2cc(N3CCOCC3)ccc12

LYN-UNI-b265e4fd-4
0.187

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

DEN-EUR-293438d2-1
0.184

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O=C1C=C(c2ccco2)Cc2ccc(F)cc21

LYN-UNI-7bb260d6-9
0.181

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

MAR-TRE-ebcc4ad6-36
0.181

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

MAT-POS-ea426761-19
0.178

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

MAR-UNK-2ebea07b-1
0.178

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O=c1cc(C2CCCCC2)oc2ccccc12

LYN-UNI-0d9431a4-6
0.177

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

MAR-UNI-c84db004-5
0.177

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Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(F)cc1)N(CCCO)C3=O

PAU-UNI-d269d79c-2
0.175

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Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(F)cc1)N(CCCO)C3=O

PAU-UNI-589039f7-1
0.175

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

MAT-POS-590ac91e-31
0.175

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

MAT-POS-1e0c1c67-1
0.174

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

HYU-PHA-b2f04c4b-1
0.174

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

JUL-TUD-06b2044f-141
0.168

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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
0.168

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

SKY-OHS-b36f3c04-1
0.167

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

MAR-TRE-1c920f6f-50
0.167

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O=C(Nc1cncc2cc(F)ccc12)n1cnc(=O)c2ccc(Cl)cc21

BEN-DND-a88ffd65-5
0.165

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(F)cc12

MAK-UNK-0d6072ac-1
0.165

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

MAT-POS-fce787c2-6
0.163

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O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12

KTA-UNK-ec872bc6-3
0.163

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O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12

DUA-UNK-53ce8530-1
0.163

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

MAR-TRE-fd17a9b8-48
0.161

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COc1ccc2oc(C3CC3)cc(=O)c2c1

LYN-UNI-c2dd631d-10
0.160

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O=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2cnccc12

JOH-UNI-abfda500-1
0.160

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O=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2cnccc12

JOH-UNI-61f30276-2
0.160

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Cc1ncncc1NC(=O)C1(c2cc(F)cc(C(F)(F)F)c2)CC1

BAR-COM-0f94fc3d-35
0.158

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O=C(Oc1cncc(C(F)(F)F)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-1
0.158

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-32
0.157

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O=C(CSc1cc(C(F)(F)F)cc(-c2ccc(F)cc2)n1)Nc1cccnc1

KEI-TRE-d5e2018a-62
0.157

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Cc1nc2c(c(=O)n1C)CN(Cc1cc(O)c3cc(F)ccc3n1)C2

MAR-TRE-c8530538-46
0.157

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Cn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-23
0.156

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Cn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O

LON-WEI-4d77710c-23
0.156

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CNCc1c[nH]c2ccc(F)cc12

DAR-DIA-eace69ff-36
0.156

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Cc1ccncc1NC(=O)C(F)(F)c1cccc(Cl)c1

JAN-GHE-83b26c96-23
0.156

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CC(C)(NC(=O)Cc1noc2ccc(F)cc12)c1cccc(Cl)c1Cl

JUL-TUD-06b2044f-26
0.155

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Cn1ccn(C(Cc2c[nH]c3cc(F)ccc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-50
0.155

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CC1(C)Oc2ccc(S(=O)(=O)NC3Cc4cc(C(F)(F)F)cc(F)c4C3)cc2C(=O)N1CCc1ccccc1

ARI-TAT-5792557e-11
0.154

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

ARI-TAT-26e9d03d-2
0.154

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

RAL-THA-2d450e86-32
0.154

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Cc1noc([C@@H](C)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1

JAG-UCB-a3ef7265-21
0.154

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CC1(C(=O)Nc2cncc3cc(F)ccc23)CN(CC(=O)NCC(F)(F)F)S(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-dac03e7f-8
0.153

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CN1CC(C)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2S1(=O)=O

EDG-MED-b8f93667-3
0.153

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O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O

GER-UNI-caecb3b0-1
0.153

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COC(=O)C(C)(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-66ac689e-86
0.153

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

LYN-UNI-c2dd631d-14
0.153

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COc1ccc2oc(C3CCCC3)cc(=O)c2c1

LYN-UNI-0d9431a4-2
0.153

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Cc1ccc2c(CC(=O)Nc3cnc4ccccc4c3)cc(=O)oc2c1

UNK-UNK-2ede4078-80
0.152

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O=c1cc(C2CC2)oc2ccc(Br)cc12

LYN-UNI-c2dd631d-11
0.152

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

ALF-EVA-ced740bd-3
0.152

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NC(=O)c1cccc(NC(=O)NCc2noc3ccc(F)cc23)c1

WIL-UNI-1faa9b10-47
0.152

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CNC(=O)c1ccc(Cl)cc1NC(=O)Nc1cncc2cc(F)ccc12

BEN-DND-a88ffd65-4
0.152

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CC(=O)NCCc1cn(C)c2ccc(F)cc12

SAN-PRS-3c4a6997-3
0.151

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O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-30
0.151

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COC1(C(=O)Nc2cnccc2C(F)(F)F)CCOc2c(F)cc(F)cc21

EDJ-MED-ee742daa-3
0.151

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N#Cc1c[nH]c2ccc(F)cc12

ABI-SAT-30e287c1-1
0.151

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

LYN-UNI-0d9431a4-4
0.151

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O=C(NCc1noc2ccc(F)cc12)c1cncnc1

MAR-TRE-e82e6c98-95
0.151

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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
0.150

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(C(F)(F)F)c1

DAR-DIA-43a5904b-4
0.150

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Discussion:

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