Molecule Details

LYN-UNI-b265e4fd-1 View Submission
O=c1cc(-c2cccc(Cl)c2)oc2cc(F)ccc12
Molecular Properties
SMILES:
O=c1cc(-c2cccc(Cl)c2)oc2cc(F)ccc12
MW: 274.02
Fraction sp3: 0.0
HBA: 2
HBD: 0
Rotatable Bonds: 1
TPSA: 30.21
cLogP: 4.25
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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O=c1cc(-c2ccc(Cl)cc2)oc2cc(F)ccc12

LYN-UNI-7bb260d6-2
0.633

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

LYN-UNI-7bb260d6-5
0.627

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

LYN-UNI-b265e4fd-5
0.593

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

LYN-UNI-b265e4fd-10
0.547

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

LYN-UNI-b265e4fd-3
0.538

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

LYN-UNI-7bb260d6-13
0.406

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

LYN-UNI-b265e4fd-2
0.389

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O=c1cc(C2CCCCC2)oc2cc(F)ccc12

LYN-UNI-c2dd631d-3
0.375

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COc1ccc2c(=O)cc(-c3ccccc3)oc2c1

LYN-UNI-7bb260d6-3
0.361

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

LYN-UNI-7bb260d6-10
0.341

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

LYN-UNI-b265e4fd-6
0.338

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

LYN-UNI-7bb260d6-14
0.338

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

LYN-UNI-c2dd631d-13
0.333

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

LYN-UNI-c2dd631d-6
0.318

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

MAR-UNI-c84db004-7
0.299

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O=c1[nH]c2nccc(F)c2cc1-c1cccc(Cl)c1

MAT-POS-67c9d7d9-1
0.275

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

LYN-UNI-7bb260d6-8
0.273

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

LYN-UNI-7bb260d6-7
0.263

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

LYN-UNI-7bb260d6-11
0.263

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

BRU-UNI-418e22dc-11
0.259

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

LYN-UNI-c2dd631d-12
0.256

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

MAR-UNI-c84db004-9
0.256

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COc1ccc2oc(-c3ccccc3)cc(=O)c2c1

LYN-UNI-c2dd631d-15
0.253

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O=C(C[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@@H](O)[C@H]1O)NCc1ccc(F)cc1

FAR-UNI-736b943a-1
0.247

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(F)ccc12

JIN-POS-6dc588a4-11
0.247

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

LYN-UNI-b265e4fd-9
0.247

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Cc1ncn(-c2cncc3ccccc23)c(=O)c1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-8
0.245

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

MAR-UNI-c84db004-2
0.242

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O=c1c(-c2cccc(Cl)c2)c(C(F)(F)F)ccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-4
0.242

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CC(C)(C)c1ccn(-c2cncc3ccccc23)c(=O)c1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-11
0.242

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O=c1c(-c2cccc(Cl)c2)c(Cl)ccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-5
0.239

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

LYN-UNI-7bb260d6-1
0.238

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O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cc(F)ccc12

EDJ-MED-c8e7a002-10
0.236

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Nc1nn(C(=O)Cc2cccc(Cl)c2)c2cc(F)ccc12

ALP-POS-902f21bb-1
0.236

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O=C1C(=O)N(Cc2cncc3ccccc23)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-12
0.235

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Cn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cncc3ccccc23)c1=O

PET-UNK-94460c07-1
0.234

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Cc1ccn(-c2cncc3ccccc23)c(=O)c1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-3
0.234

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O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O

LON-WEI-1908424e-13
0.226

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COc1ccc2c(=O)cc(CC3CCCCC3)oc2c1

LYN-UNI-7bb260d6-6
0.224

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O=c1c(-c2cccc(Cl)c2)cccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-1
0.223

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

MAR-TRE-fffca54f-55
0.222

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O=c1c(-c2cccc(Cl)c2)c(CN2CCOCC2)ccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-13
0.222

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CC(C)(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

NAU-LAT-2fed8305-1
0.222

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O=c1c2cc(-c3ccccc3)sc2nc(O)n1-c1cccc(Cl)c1

HAO-BIO-c9aafde3-11
0.222

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

TIM-UNK-d2baf6b8-1
0.222

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CN1CCN(Cc2ccn(-c3cncc4ccccc34)c(=O)c2-c2cccc(Cl)c2)CC1

DAR-DIA-5d6f1b43-7
0.220

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Nc1nn(C(=O)Cc2cccc(Cl)c2)c2ccc(F)cc12

ALP-POS-cd485364-1
0.220

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C[C@H](O[C@H](C)C(F)(F)F)c1cccc(Cl)c1

JOH-ILL-b8b12274-2
0.219

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

JAN-GHE-83b26c96-23
0.218

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Cn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cccnc2)c1=O

PET-UNK-94460c07-5
0.218

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O=c1[nH]cc(-c2cccc(Cl)c2)c(=O)n1-c1cncc2ccccc12

PET-UNK-e8933450-1
0.216

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COC(=O)c1cc(-c2cccc(Cl)c2)cc2c1NC(=O)C2=O

NAU-LAT-b0463c38-2
0.216

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

LYN-UNI-c2dd631d-1
0.215

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COc1ccc2c(=O)cc(C3CCCCC3)oc2c1

LYN-UNI-b265e4fd-8
0.214

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O=C1C(=O)N(Cc2cc(=O)[nH]c3ccccc23)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-18
0.214

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O=C(Cc1cccc(Cl)c1)Nc1c(C(F)F)ncc2ccc(F)cc12

JOH-UNI-6fede743-5
0.213

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

MAR-TRE-ebcc4ad6-48
0.212

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

MAT-POS-ea426761-18
0.212

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Cc1ccncc1-c1nnc(-c2cccc(Cl)c2)o1

JAN-GHE-83b26c96-24
0.212

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O=c1c(Nc2cccc(Cl)c2)c(Nc2cncc3ccccc23)c1=O

DAR-DIA-2964957d-1
0.211

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Cc1ccncc1-n1c(=O)c(-c2cccc(Cl)c2)cn(C)c1=O

PET-UNK-94460c07-3
0.211

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O=C1C(c2cncc3ccccc23)=CCCN1c1cccc(Cl)c1

PET-UNK-b870596d-2
0.211

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N#C[C@H]1C[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-5ddd54c7-2
0.210

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

EDG-MED-0da5ad92-10
0.209

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

JAN-GHE-83b26c96-22
0.209

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O=c1c(-c2cccc(Cl)c2)c(CN2CCNCC2)ccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-6
0.209

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccc(F)cc12

EDJ-MED-c8e7a002-9
0.209

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O=C(Nc1cccc2cnccc12)c1ccc(Cl)cc1F

UNK-UNK-2ede4078-23
0.209

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CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cncc3ccccc23)c1=O

PET-UNK-94460c07-2
0.208

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O=c1cc(C2CCCCC2)oc2cc(N3CCOC3)ccc12

LYN-UNI-c2dd631d-5
0.207

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O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1cccc(Cl)c1

DAR-DIA-0f7b7cd9-2
0.207

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccc(F)cn12

EDJ-MED-6e43a462-8
0.207

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O=C1Nc2cnccc2C12CCC2Cc1cccc(Cl)c1

SAD-SAT-7d5528d9-47
0.207

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O=C(Cc1cccc(Cl)c1)N(C(=O)C(F)(F)F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-1
0.206

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N#CCc1nnc(-c2cccc(Cl)c2)[nH]1

MAR-TRE-1c920f6f-88
0.205

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O=c1sn(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-0f7b7cd9-6
0.204

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CN1CCN(c2cncc3ccccc23)C(=O)[C@H]1c1cccc(Cl)c1

BEN-DND-d1eb1f41-7
0.204

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CN1CCN(c2cncc3ccccc23)C(=O)C1c1cccc(Cl)c1

MAT-POS-24589f88-14
0.204

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

EDG-MED-ee636701-2
0.204

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C[C@H](O)c1cccc(Cl)c1

JOH-IMS-1436231f-5
0.203

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O=c1cc(C2CCCCC2)oc2ccccc12

LYN-UNI-0d9431a4-6
0.203

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O=c1cc(C2CCCCC2)oc2cc(N3CCCCC3)ccc12

LYN-UNI-c2dd631d-9
0.202

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Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3cccc(Cl)c3)cc21

DAR-DIA-53551c05-3
0.202

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O=C(Nc1cncc2ccccc12)C(CCc1ccc(F)cc1)c1cccc(Cl)c1

MIC-UNK-c66144cb-2
0.202

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CN1C[C@H](C#N)N(c2cncc3ccccc23)C(=O)[C@@H]1c1cccc(Cl)c1

PET-UNK-194f9da3-2
0.202

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Cc1ccncc1N1C(=O)C=C(c2cccc(Cl)c2)C1=O

VLA-UCB-00f2c2b3-5
0.200

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O=c1[nH]cc(-c2cccc(Cl)c2)c(=O)n1-c1cccnc1

PET-UNK-4dc48bbe-3
0.200

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

ALP-POS-6f6ae286-1
0.200

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

MAR-TRE-fffca54f-56
0.200

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CN(C(=O)Cc1cccc(Cl)c1)[C@H]1CCOC1

PET-UNK-f92d7c0c-3
0.200

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

PET-UNK-7279c968-5
0.200

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

MAK-UNK-6ca90168-24
0.200

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Cc1cc2oc(=O)cc(CN3CCN(c4cccc(Cl)c4)CC3)c2cc1C

MAT-POS-b5746674-115
0.200

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N#CCN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-1
0.200

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N#CCN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-5
0.200

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[O-][S+](Cc1cncc2ccccc12)C(CCc1ccc(F)cc1)c1cccc(Cl)c1

MIC-UNK-c66144cb-5
0.200

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[O-][S+](Cc1cncc2ccccc12)C(CCc1cccc(F)c1)c1cccc(Cl)c1

MIC-UNK-c66144cb-4
0.198

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

PET-UNK-407a74a5-18
0.198

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

EDJ-MED-c3ea9889-6
0.198

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Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2cc(F)ccc12

ALP-POS-79636100-1
0.198

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Discussion:

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