Molecule Details

VIR-GIT-7b3d3065-1 View Submission
O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12
Molecular Properties
SMILES:
O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12
MW: 302.238
Fraction sp3: 0.0
HBA: 7
HBD: 5
Rotatable Bonds: 1
TPSA: 131.36
cLogP: 1.988
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Mcule: MCULE-4039991636
MolPort: MolPort-019-998-217

gte_5_phenolic_OH

catechol

hydroquinone

Filter14_thio_oxopyrylium_salt

Filter58_polyphenol2

2,4,5trihydroxyphenyl

dihydroxybenzene

catechol_A(92)

CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

VIR-GIT-7b3d3065-2

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

PAF-PIO-d312ccf6-3
1.000

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

MAR-UCB-195bc32d-57
0.348

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

TIM-UNK-5b18bd9d-1
0.348

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

TIM-UNK-e07ecbff-1
0.348

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

MAR-TRE-fffca54f-64
0.328

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

KTA-UNK-ec872bc6-6
0.328

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

MAR-TRE-fffca54f-56
0.324

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

MAR-TRE-ebcc4ad6-17
0.300

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

MAR-TRE-ebcc4ad6-36
0.288

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

KTA-UNK-ec872bc6-3
0.254

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

DUA-UNK-53ce8530-1
0.254

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CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

VIC-UNK-b812fd5a-2
0.250

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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
0.242

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

MAR-TRE-fffca54f-55
0.240

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

TIM-UNK-d2baf6b8-1
0.240

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O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12

SAL-UNI-60119594-9
0.240

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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
0.230

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COC(=O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-51
0.230

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

MAR-TRE-85681e92-39
0.229

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

NAU-LAT-ec9c7557-1
0.222

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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
0.222

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

MAR-UNI-c84db004-20
0.221

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O=C(O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-70
0.219

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

MAR-TRE-e86a56b5-73
0.218

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

MAR-TRE-ebcc4ad6-48
0.213

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

ZHA-UNK-d0478d18-1
0.213

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

MAR-TRE-e86a56b5-65
0.210

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C[C@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O

MAR-TRE-e86a56b5-42
0.208

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

MAR-TRE-e86a56b5-50
0.208

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

MAR-TRE-e86a56b5-11
0.205

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

VIC-UNK-b812fd5a-5
0.204

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

MAR-UCB-195bc32d-43
0.203

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

MAR-TRE-e86a56b5-55
0.203

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CC1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2ccc(O)cc2O[C@H](C(C)(C)O)C4)O1

BRU-UNI-248b30bc-27
0.202

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

MAR-TRE-e86a56b5-37
0.195

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

MAR-TRE-e86a56b5-63
0.191

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

MAR-TRE-fffca54f-96
0.191

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

VOL-CHA-d666e5ae-5
0.190

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(Cl)c1

NIC-BIO-a68395b7-4
0.188

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CCOC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(C)C(=O)[C@@H]21

MAR-TRE-e86a56b5-76
0.188

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

MAR-TRE-e86a56b5-25
0.186

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O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

AAR-POS-fca48359-16
0.184

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O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

KTA-UNK-96ef4e68-2
0.184

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

LON-WEI-ff7b210a-1
0.184

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

MAR-TRE-e86a56b5-45
0.183

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

MAR-TRE-e86a56b5-56
0.183

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

MAR-TRE-e86a56b5-62
0.183

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

MAR-TRE-e86a56b5-21
0.182

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

MAR-TRE-e86a56b5-67
0.182

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CCN1C(=O)[C@@H]2[C@H](c3ccccc3C)N[C@](Cc3ccc(O)cc3)(C(=O)OC)[C@@H]2C1=O

MAR-TRE-e86a56b5-75
0.182

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O=C(O)c1ccc(O)cc1

GIA-UNK-a33ae3bd-1
0.182

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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
0.182

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Cc1cccc2nc(-c3ccc(O)cc3O)[nH]c12

CAS-DEP-751a2458-1
0.182

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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
0.181

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CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(c1ccc(O)cc1O)CO2

VIC-UNK-b812fd5a-3
0.181

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O=C(O)CCc1ccc(O)cc1

MAR-TRE-ebcc4ad6-35
0.180

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CCOC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@H]21

MAR-TRE-e86a56b5-100
0.180

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

MAR-TRE-e86a56b5-30
0.180

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OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O

MAR-TRE-fffca54f-47
0.179

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O=c1c(O)c(-c2cc(OCc3ccccc3)ccc2OCc2ccccc2)oc2ccccc12

MAR-UNI-c84db004-18
0.179

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

MAR-TRE-fffca54f-81
0.178

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O=C(NCc1nc(-c2cccc(O)c2)no1)c1cncnc1

MAR-TRE-8190bb11-83
0.178

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O=C1C2C=CC=CC2[Se]N1c1cccc(O)c1

AMI-CSI-2339ae1c-1
0.177

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O=C(O)C(Cc1cc(O)c(O)cc1O)Nc1cncnc1

MAR-TRE-85681e92-29
0.177

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

BRU-UNI-418e22dc-11
0.174

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COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O

PAF-PIO-d312ccf6-4
0.174

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccc(O)cc3)s2)CC1

NIM-UNI-05f93fcc-14
0.174

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O=C1C2C=CC=CC2[Se]N1c1ccc(O)cc1

AMI-CSI-2339ae1c-2
0.173

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

LYN-UNI-b265e4fd-5
0.173

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NC(=O)CCCN(CCNS(N)(=O)=O)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1c(F)cc(F)cc1F

CHA-KIN-7308df58-2
0.173

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

LYN-UNI-c2dd631d-8
0.173

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O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21

MAR-TRE-fffca54f-5
0.173

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

MAR-TRE-e86a56b5-84
0.172

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O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(c2ccccc2O)CC1

RED-RED-10c9212c-8
0.172

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

MAR-UNI-c84db004-9
0.172

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

MAR-TRE-e86a56b5-58
0.171

View
COc1ccc(C2CC(=O)c3c(O)cc(OC)cc3O2)cc1

ALE-EST-30179844-1
0.171

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

MAR-TRE-e86a56b5-19
0.171

View
O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O

MAR-TRE-fffca54f-4
0.171

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Cl)cc1

NIC-BIO-a68395b7-3
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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O=C1NC(=O)C(c2ccccc2)(c2ccc(O)cc2)N1c1cncnc1

MAR-TRE-85681e92-36
0.171

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC1CCN(C)CC1

NIC-BIO-a68395b7-1
0.170

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Cc1c(CC(=O)Nc2cccnc2)c(=O)oc2cc(O)ccc12

MAR-TRE-04c86cea-41
0.170

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

MAR-TRE-e86a56b5-69
0.169

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

MAR-TRE-e86a56b5-36
0.169

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O=C(O)C(Cc1ccc(O)c(F)c1)Nc1cncnc1

MAR-TRE-85681e92-40
0.169

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Nc1cc(CC(Nc2cncnc2)C(=O)O)ccc1O

MAR-TRE-85681e92-42
0.169

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

MAR-TRE-e86a56b5-5
0.169

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

MAR-TRE-fffca54f-74
0.169

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COc1cc2c(cc1OC)[C@@](Cc1ccc(O)cc1)(C(=O)O)NCC2

MAR-TRE-e86a56b5-2
0.169

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

MAR-TRE-e86a56b5-15
0.167

View
COc1cccc2c1C(=O)c1ccc3cc(C)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3c1C2=O

JUR-SOU-0920801e-4
0.167

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Cc1cc(-c2nc3ccccc3[nH]2)ccc1O

CAS-DEP-751a2458-2
0.167

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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
0.167

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O=C1[C@@H](Cc2ccc(O)cc2)N=C2c3ccccc3NC(=S)N12

MAR-TRE-e86a56b5-53
0.167

View
O=CCc1c[nH]c2ccc(O)cc12

JOH-MEM-5e386bbd-7
0.167

View
COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1

SAL-UNI-60119594-10
0.167

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

LYN-UNI-7bb260d6-13
0.167

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

MAR-TRE-4f39ef4a-52
0.167

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Discussion:

Contributor: Viromics, githubsubmission - Mon, 23 Mar 2020 08:17:53 +0000