Molecule Details

MAR-TRE-ebcc4ad6-17 View Submission
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12
Molecular Properties
SMILES:
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12
MW: 286.05
Fraction sp3: 0.0
HBA: 6
HBD: 4
Rotatable Bonds: 1
TPSA: 111.13
cLogP: 2.28
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9663785400
MolPort: MolPort-003-724-680

catechol

Filter14_thio_oxopyrylium_salt

2,3,4trihydroxyphenyl

catechol_A(92)

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

MAR-TRE-ebcc4ad6-48
0.704

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

MAR-TRE-fffca54f-56
0.569

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

MAR-TRE-ebcc4ad6-36
0.532

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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
0.402

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

TIM-UNK-d2baf6b8-1
0.362

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

MAR-TRE-fffca54f-55
0.362

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O=c1cc(-c2cccc(CS)c2CC2=CCc3c(cc(O)c(O)c3O)O2)oc2cc(O)c(O)c(O)c12

MAR-FNM-65e6b97a-1
0.344

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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
0.341

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NC(S)C(N)CCc1cccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)c1CC1=CCc2c(cc(O)c(O)c2O)O1

MAR-FNM-4d8a3cc1-1
0.308

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O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12

PAF-PIO-d312ccf6-3
0.300

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O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12

VIR-GIT-7b3d3065-1
0.300

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

LYN-UNI-7bb260d6-8
0.292

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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
0.276

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

LYN-UNI-7bb260d6-2
0.274

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

LYN-UNI-b265e4fd-5
0.271

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O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12

KTA-UNK-ec872bc6-6
0.268

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O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12

MAR-TRE-fffca54f-64
0.268

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

LYN-UNI-7bb260d6-11
0.263

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

MAR-UNI-c84db004-9
0.256

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

LYN-UNI-b265e4fd-10
0.253

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

LYN-UNI-c2dd631d-13
0.253

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

LYN-UNI-b265e4fd-2
0.250

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

MAR-UNI-c84db004-7
0.241

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

LYN-UNI-b265e4fd-6
0.241

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

LYN-UNI-7bb260d6-1
0.237

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O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12

TIM-UNK-e07ecbff-1
0.237

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

LYN-UNI-7bb260d6-10
0.235

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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
0.233

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O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12

MAR-UCB-195bc32d-57
0.233

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

KTA-UNK-ec872bc6-3
0.233

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

DUA-UNK-53ce8530-1
0.233

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O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12

TIM-UNK-5b18bd9d-1
0.233

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NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-56
0.232

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

LYN-UNI-c2dd631d-6
0.230

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

LYN-UNI-7bb260d6-7
0.230

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

LYN-UNI-7bb260d6-5
0.230

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COc1ccc2c(=O)cc(-c3ccccc3)oc2c1

LYN-UNI-7bb260d6-3
0.224

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COc1ccc2oc(-c3ccccc3)cc(=O)c2c1

LYN-UNI-c2dd631d-15
0.221

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-58
0.221

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O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-11
0.219

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O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O

MAR-UCB-195bc32d-43
0.217

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O=C(O)CCc1ccc(O)cc1

MAR-TRE-ebcc4ad6-35
0.217

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NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-62
0.214

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

BRU-UNI-418e22dc-11
0.214

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O=c1c(OS(=O)(=O)O)c(-c2ccc(O)c(OS(=O)(=O)O)c2)oc2cc(OS(=O)(=O)O)cc(O)c12

PIF-PI_-040a338f-1
0.213

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

KTA-UNK-ec872bc6-1
0.212

View
O=C(O)[C@H](Cc1ccc(O)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O

MAR-TRE-e86a56b5-15
0.211

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C[C@@H]1CC(=O)N([C@H](Cc2ccc(O)cc2)C(=O)O)C1=O

MAR-TRE-e86a56b5-21
0.211

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

HYU-PHA-b2f04c4b-1
0.210

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O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21

MAR-TRE-fffca54f-81
0.208

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O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)CSC1=S

MAR-TRE-e86a56b5-37
0.208

View
CC1=C[C@@H](c2c(O)cc(-c3cc4ccc(O)cc4o3)cc2O)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1

SAL-UNI-60119594-5
0.208

View
O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1

MAR-TRE-e86a56b5-65
0.206

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C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-98
0.205

View
O=C(Cc1ccc(O)cc1)n1ccn(C(=O)Cc2ccc(O)cc2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-8
0.203

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CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-31
0.200

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COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1

MAR-TRE-e86a56b5-55
0.200

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

LYN-UNI-7bb260d6-14
0.200

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O=C(O)c1ccc(O)cc1

GIA-UNK-a33ae3bd-1
0.200

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1

MAR-TRE-e86a56b5-69
0.197

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O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-45
0.197

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O=C(O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O

MAR-TRE-e86a56b5-6
0.195

View
O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21

ZHA-UNK-d0478d18-1
0.195

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

MAD-UNK-2e40074f-1
0.193

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

MAD-UNK-1ae5b2f6-1
0.193

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

MAR-TRE-aca67d11-48
0.193

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C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-47
0.192

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COc1cc2c(cc1O)CCN[C@]2(Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-30
0.191

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COC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-50
0.190

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O=c1cc(CC2CCCCC2)oc2ccc(O)cc12

LYN-UNI-c2dd631d-2
0.190

View
Cn1ccn(C(Cc2ccc(O)cc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-40
0.190

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O=C(O)[C@@H](Cc1ccc(O)cc1)n1cnnn1

MAR-TRE-e86a56b5-39
0.189

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-63
0.188

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-fffca54f-96
0.188

View
Cc1c(O)c(C)c2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2

MAR-TRE-fffca54f-19
0.188

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

LYN-UNI-b265e4fd-7
0.188

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

LYN-UNI-b265e4fd-3
0.188

View
CC(=O)NC(Cc1ccc(O)cc1)c1nnc(C(C)C)o1

VOL-CHA-d666e5ae-5
0.188

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

LYN-UNI-c2dd631d-8
0.185

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O=C(O)[C@H](Cc1ccc(O)cc1)/N=C/c1ccc2ccccc2c1

MAR-TRE-e86a56b5-25
0.184

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

LYN-UNI-b265e4fd-1
0.183

View
O=C1/C(=C/c2ccc(O)cc2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2

LON-WEI-ff7b210a-1
0.182

View
COc1ccc2c(=O)c(O)c(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)oc2c1

MAR-UNI-c84db004-20
0.182

View
O=C(O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-5
0.181

View
NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1

MAR-TRE-e86a56b5-36
0.181

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Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1

MAR-TRE-fffca54f-74
0.181

View
O=C(Cc1ccc(O)cc1)Nc1cccc2cc[nH]c12

NAU-LAT-64f4b287-6
0.181

View
N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O

MAR-TRE-e86a56b5-99
0.181

View
Cc1cc(=O)c2c(O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(O)c7c(=O)cc(C)c8c1c2c(c34)c(c65)c78

PRA-UNK-e92af564-1
0.181

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COC(=O)c1cc(O)c(O)c(O)c1

MAR-TRE-ebcc4ad6-38
0.180

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O=C(N[C@H](Cc1ccc(O)cc1)C(=O)O)c1ccco1

MAR-TRE-e86a56b5-67
0.179

View
COC(=O)C(Cc1ccc(O)cc1)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-52
0.179

View
CC(C)=CCc1c(O)c2c(c3c(=O)c(-c4ccc(O)cc4)coc13)OC(C(C)(C)O)C2

VIC-UNK-b812fd5a-5
0.178

View
O=C(Nc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-66
0.177

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

MAR-UNI-c84db004-2
0.177

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O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1

OLE-CAR-5b17bec5-5
0.176

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O=C(O)C(Nc1cncnc1)c1ccc(O)cc1

MAR-TRE-85681e92-39
0.176

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O=c1cc(C2CCCCC2)oc2ccc(O)cc12

LYN-UNI-7bb260d6-4
0.175

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O=c1ccc2c3ccc(=O)c4c(O)ccc(c5ccc(O)c1c52)c43

MAR-UNI-c84db004-6
0.175

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 16 Jun 2020 18:57:26 +0000