Molecule Details

MAR-TRE-ebcc4ad6-30 View Submission
CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
Molecular Properties
SMILES:
CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
MW: 288.1
Fraction sp3: 0.25
HBA: 5
HBD: 3
Rotatable Bonds: 3
TPSA: 94.83
cLogP: 2.12
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4829436851
MolPort: MolPort-008-346-810

hydroquinone

isolated alkene

Activated double bonds (2)

Quinones, quinone-(di)imines and their thio- and phospho-analogues

N1 Quinones

Filter44_michael_acceptor2

quinones

dihydroxybenzene

Ketone

vinyl michael acceptor1

quinone

quinone_A(370)

CC(=O)OC(CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O

MAR-TRE-ebcc4ad6-8
0.600

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CC(C)=CCc1c2occ(-c3ccc(O)c(O)c3)c(O)c-2c(=O)c(CC=C(C)C)c1O

VIC-UNK-b812fd5a-4
0.198

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C=C(C)C(CC=C(C)C)COC(C)=O

BET-COM-8a5969bb-2
0.197

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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
0.189

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COc1cc(C[C@@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-52
0.189

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CC(C)=CCCS(N)(=O)=O

MAK-UNK-53da93bf-4
0.186

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

MAR-TRE-fffca54f-5
0.183

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COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1

KEI-TRE-fa9ada3e-1
0.183

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COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1

KEI-TRE-12d22e85-1
0.183

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COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2

MAR-TRE-ebcc4ad6-21
0.181

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

MAR-TRE-fffca54f-4
0.181

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CC(=O)c1cc(C[C@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-40
0.178

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

ZHA-UNK-d0478d18-1
0.177

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CCCC(C(=O)Nc1cncnc1)c1ccc(O)c(O)c1

MAR-TRE-85681e92-56
0.176

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CC(C)=CCc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1O)C=CC(C)(C)O4

ZHA-UNK-6154d07a-12
0.175

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O=C1c2cccc(O)c2C(=O)c2c(O)cccc21

MAR-TRE-ebcc4ad6-46
0.175

View
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1

KEI-TRE-fa9ada3e-2
0.173

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CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1

MAR-TRE-fffca54f-86
0.173

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CC(NC(=O)CCl)c1ccc(O)c(Cl)c1

DAV-CRI-3edb475e-1
0.173

View
CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1

MAR-TRE-fffca54f-80
0.173

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

MAR-TRE-e86a56b5-98
0.171

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C=CC(=O)N(C)[C@@H](C)c1ccccc1N1CCCS1(=O)=O

DAV-IMP-59dd6621-18
0.170

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CC(NC(=O)C=O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-1
0.170

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

PAF-PIO-d312ccf6-4
0.170

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C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1

MAR-TRE-fffca54f-79
0.169

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Nc1cc(C[C@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-71
0.169

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N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O

MAR-TRE-e86a56b5-88
0.167

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Cc1ccc(OCC(=O)NCC2NCCc3ccc(S(N)(=O)=O)cc32)cc1

NAU-LAT-42d4957e-1
0.167

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O=C(O)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O

MAR-UCB-195bc32d-49
0.167

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CC(=O)N1CCN(C/C=C/C(=O)c2ccc(S(N)(=O)=O)cc2)CC1

JAN-GHE-1d98ec1c-10
0.165

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

VIR-GIT-7b3d3065-1
0.165

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

PAF-PIO-d312ccf6-3
0.165

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CC(=O)N1CCN(Cc2ccc(CCS(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-4
0.165

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Cc1c(C[C@H](N)C(=O)O)ccc(O)c1O

MAR-TRE-e86a56b5-24
0.164

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Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O

MAR-TRE-fffca54f-12
0.162

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Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O

MAN-UNK-10ff5583-1
0.162

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CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)cc2c1OC(=O)C2=C(C)C

SAL-UNI-60119594-6
0.160

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CC(C)N(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-10
0.159

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CC[Si](C)(C)Oc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-2
0.159

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O=C(O)[C@H](O)Cc1ccc(O)c(O)c1

MAR-TRE-fffca54f-71
0.159

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

TIM-UNK-e07ecbff-1
0.159

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C=CC(=O)Nc1ccc(O)c(C(=O)NC[C@@H](O)c2ccc3ccccc3c2)c1

JUA-UNI-a9dfaed1-7
0.158

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C=CC(=O)NCCc1ccc(S(N)(=O)=O)cc1

SAD-SAT-1f400d17-7
0.158

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COc1cc(C(O)Cn2ccn(C)c2=[Au+]Cl)ccc1O

MAR-TRE-4f39ef4a-39
0.157

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CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

DAV-CRI-14a23e73-1
0.157

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N[C@@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1

MAR-TRE-fffca54f-61
0.157

View
CC(=O)NCc1ccc(S(N)(=O)=O)cc1

AAR-POS-0daf6b7e-45
0.157

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N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1

MAR-TRE-e86a56b5-20
0.157

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CC(NC(=O)CCc1cccc(S(N)(=O)=O)c1)N1CCC(O)CC1

MAK-UNK-1cb0e944-9
0.156

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CC(C)=CCN1CCC(O)CC1

MAK-UNK-5e88aa6a-12
0.156

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CC(NC(=O)CCl)c1cc(Cl)ccc1O

DAV-CRI-3edb475e-3
0.156

View
COC(=O)[C@@H](N)Cc1ccc(O)c(C(C)=O)c1

MAR-TRE-e86a56b5-32
0.156

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NC(O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-82a15e73-5
0.156

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Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O

MAR-TRE-ebcc4ad6-43
0.156

View
CC(C)N(C(=O)Cc1c(O)c2ccccc2[nH]c1=O)C(C)C

LON-WEI-5e7d1b3e-3
0.155

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CC(C)N(C(=O)Cc1c(O)c2ccccc2[nH]c1=O)C(C)C

LON-WEI-4d77710c-3
0.155

View
Cn1ccn(CC(O)c2ccc(O)c(O)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-20
0.155

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CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2)CC1

HEI-REL-0c990a45-2
0.154

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

MAR-UNI-c84db004-6
0.154

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C[C@H]1C[C@@H]1[C@@H](C)[C@H](NC(=O)c1cc(Cl)ccc1O)C(O)S(=O)(=O)O

CLI-SEL-8a9c31f1-1
0.154

View
Oc1ccc(C(O)Cn2ccn(CC(O)c3ccc(O)c(O)c3)c2=[Au+]Cl)cc1O

MAR-TRE-d3c2bf0e-7
0.154

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C[C@H](NC(=O)CO)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-7
0.154

View
C=CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCN(C)C

JUA-UNI-a9dfaed1-6
0.153

View
NS(=O)(=O)c1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-3
0.153

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(S(N)(=O)=O)c1

SAD-SAT-581007d4-4
0.153

View
CC(=O)N1CCN(C/C=C/c2cnccc2C)CC1

BEN-DND-6de5dfa0-25
0.153

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CNC(=O)N1CCN(C(C)=C(CO)SC)CC1

JON-UNI-57097b3f-3
0.153

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CC(C(O)c1ccc(O)c(O)c1)n1ccn(C(C)C(O)c2ccc(O)c(O)c2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-6
0.152

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O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21

MAR-TRE-ebcc4ad6-15
0.152

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C[Si](C)(C)Oc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-1
0.152

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CCN(CC)c1ccc(S(N)(=O)=O)cc1

LIZ-THE-57c545eb-1
0.152

View
CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(S(N)(=O)=O)c1

SAD-SAT-c989feaa-9
0.152

View
CC(=O)NC(C)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-8698005e-1
0.151

View
N[C@H](Cc1ccc(O)c(F)c1F)C(=O)O

MAR-TRE-e86a56b5-70
0.151

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

SAL-UNI-60119594-10
0.151

View
CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)c(O)c2)c1

DAV-CRI-14a23e73-2
0.151

View
COc1cc(C(O)CN(C)c2c[nH]nc2CCl)ccc1O

MAR-TRE-423310b6-74
0.151

View
NS(=O)(=O)c1ccc(F)c(C(=O)NCC(O)c2cccc(F)c2)c1

WIL-UNI-1faa9b10-15
0.151

View
O=C(Nc1ccccc1Cl)c1cc(Cl)ccc1O

CHR-SOS-7098f804-4
0.150

View
COC(=O)[C@@H](Cc1ccc(O)cc1I)NC(C)=O

MAR-TRE-e86a56b5-34
0.150

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Cc1ccc(OCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-15
0.149

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CC(=O)N1CCN(Cc2cccc(/C=C/S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-8
0.149

View
C[C@@H]([C@H](NC(=O)c1cc(Cl)cc(Cl)c1CO)C(O)S(=O)(=O)O)[C@H]1C[C@H]1O

CLI-SEL-e6be0654-1
0.149

View
Cc1c(CS(N)(=O)=O)ccc(F)c1C(F)F

JOH-IMS-54aa76a2-1
0.149

View
Cc1c(CS(N)(=O)=O)ccc(F)c1CO

JOH-IMS-54aa76a2-3
0.149

View
CS(=O)(=O)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-33
0.149

View
CC(C)N(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-48
0.148

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CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O

GER-UNI-9e096ee1-1
0.148

View
CC(=O)N1CCN(Cc2ccc3ccc(S(N)(=O)=O)cc3c2)CC1

JAN-GHE-1d98ec1c-1
0.148

View
NC(=O)/C=C/CCC(O)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1

VIT-UNK-026187e6-3
0.148

View
O=C1NC(=O)C(CCCCC(O)c2ccc(/C=C/c3cc(O)cc(O)c3)cc2)N1

VIT-UNK-026187e6-2
0.147

View
C=CC(=O)N(C1CCC2(CCCC2)CC1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-94
0.147

View
CC(NC(=O)CCl)c1cc(Cl)cc(OC2C(=O)Nc3ccc(S(N)(=O)=O)cc32)c1

RIT-RIT-fdc869b4-1
0.147

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Cc1cccc(C(O)/C=N/S(C)(=O)=O)c1

MAK-UNK-af83ef51-4
0.147

View
C[C@H](NC(=O)CS(N)(=O)=O)c1cc(P)cc(-c2ccc(P)cc2)c1

JON-UIO-82a15e73-1
0.146

View
CC/C=C(\C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-31
0.146

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COC(=O)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-25
0.146

View
CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1

MAR-TRE-fffca54f-63
0.145

View
Cc1cc(F)ccc1CS(N)(=O)=O

AAR-POS-0daf6b7e-46
0.145

View
CC/C(C(=O)OS(N)(=O)=O)=C(/C)CCC(=O)C=O

WIL-LEE-364b6ea8-6
0.145

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Discussion:

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