Molecule: MAR-UNI-c84db004-11

MAR-UNI-c84db004-11 View Submission

CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O

Check Availability on Manifold

Molecular Properties
SMILES:	`CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O`
MW:	316.441
Fraction sp3:	0.7
HBA:	3
HBD:	1
Rotatable Bonds:	1
TPSA:	54.37
cLogP:	4.5293
Covalent Warhead:	✗
Covalent Fragment:	✗
Source
MolPort:	MolPort-003-660-956

chinone

p-Quinones

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

N1 Quinones

Filter42_12_dicarbonyl_tautomer

quinones

Ketone

quinone

quinone_A(370)

Enol

AAR-POS-d2a4d1df-1

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C=C1C(C(C)CC/C=C(/C)C(=O)O)CCC2(C)C3=C(CC12)C1(C)CCC(=O)C(C)(C)C1CC3

ZHA-UNK-6154d07a-5
0.202

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C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(OC)C1=O

MAR-UNI-c84db004-8
0.196

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CC1=C2CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@@H](C)C(=O)[C@@H](O)[C@]5(C)CC[C@]34C)[C@@H]2C[C@H](O)C1=O

BRU-UNI-248b30bc-42
0.175

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C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@]3(C)C[C@H](O)[C@H]12

MAR-TRE-fffca54f-29
0.170

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BRU-LEF-cf996d6c-1
0.169

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CC12C=CC(=O)C=C1CCC1(N)C2CCC2(C)C1CCC2(O)C(=O)CO

HOL-KAN-bccba850-1
0.165

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CS(=O)(=O)C(=O)CNC(=O)[C@H](CO)C(=O)C1=CC=CCC1

WIL-LEE-364b6ea8-4
0.163

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VIK-SYN-9a3d118a-5
0.163

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MAR-TRE-c317dd82-62
0.161

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CC(C)(O)c1ccc(CNC(=O)C2COC3CCCC(N)C3C2)cc1

CHL-FNM-edb70837-1
0.160

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CC1(C)C=Cc2c(ccc3c2N=C2C(C)(C)[C@@H]4C[C@]56CCCN5C(=O)[C@@]4(C[C@]23O)NC6=O)O1

BRU-UNI-248b30bc-52
0.160

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JON-UNI-2a110085-4
0.159

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VIK-SYN-9a3d118a-3
0.158

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CC(=O)O[C@H]1OC[C@@H]2C=C([C@@]3(C)CCCC(C)(C)C3)CC[C@@H]21

KEN-BAY-a5d2a46d-1
0.158

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CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

ZHA-UNK-6154d07a-4
0.157

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CC12C=CC(=O)C=C1CCC1(N)C2C(O)CC2(C)C1CCC2(O)C(=O)CO

HOL-KAN-bccba850-2
0.157

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C[C@@H](NC(=O)N[C@H]1CC12CC2)c1ccnc(O)c1

RAF-POL-b61b4b25-2
0.156

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CC(=O)N1CCN(C(=O)CC[C@@H]2CCC[C@H]2C[C@@H]2CCC[C@H]2[C@H](C)C2CCOCC2)CC1

JON-UNI-2a110085-1
0.155

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$CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\CC[C@@]5([C@H](C)O)OCC[C@@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1)[C@H]5O$

BRU-UNI-248b30bc-21
0.155

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CC12OC=C3CCC4C(CC=C5CC(O)CCC54C)C(=O)OC(CO1)C32

ZHA-UNK-6154d07a-14
0.155

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C=C1C=C2[C@@H]3CC(C)(C)CC[C@]3(O)CC[C@@]2(C)[C@]2(C)CC(C)(C)C3C[C@@H](O)CC[C@]3(C)[C@@H]12

PRA-UNK-a00a7dba-1
0.154

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CC(=O)O[C@@H]1OC2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)CCC1C32

MAR-UNI-c84db004-1
0.154

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C=C/C(=C1/CNC=C1[C@H](C)NC[C@@H]1CCC[C@H]1N)S(N)(=O)=O

JON-UNI-2a110085-2
0.153

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ASH-UNK-e28bb067-10
0.152

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C=CC(=O)N(C1COC2(CCC2)C1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-89
0.151

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MAR-TRE-36bf7dba-71
0.151

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CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)[C@]1(O)CCCNC1

CLI-TLC-6e8ddb09-1
0.150

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O=C(NCCN(CC(F)F)C1CC1)N1CCCCNC(=O)C(F)(F)C1

RIC-ARG-a8e88843-3
0.150

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CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C

MIC-FED-19b1f86d-3
0.150

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RAF-POL-9fce0577-1
0.149

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MAR-TRE-4b834d9a-62
0.149

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C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C

BRU-UNI-418e22dc-4
0.148

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CNC(=O)N1C=CC(NC([C@@H]2CCCC[C@H]2N)S(N)(=O)=O)=CC1

JON-UNI-57097b3f-4
0.147

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BRU-CON-67e07230-1
0.147

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C[C@@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)C1CCNCC1

MAR-TRE-f6f5f473-37
0.147

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$C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O$

TIM-UNK-e02812d1-1
0.147

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$C=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)CCCC(C)(C)O$

TIM-UNK-da3ada48-1
0.147

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KEN-ILL-f8fa3277-2
0.146

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PET-SGC-1fc12be1-1
0.146

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MAR-TRE-04c86cea-48
0.146

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RAF-POL-950dada1-5
0.146

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SID-ELM-2583a2cd-15
0.146

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C[C@H]1C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@@]21C

MIC-FED-19b1f86d-1
0.146

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CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(N)(=O)=O)C(C#N)C1

ABI-UNK-6fa18b51-1
0.146

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CC(C)[C@H](C(=O)Nc1ccc(N)nc1)S(=O)(=O)C1CCCCC1

MAR-TRE-f6f5f473-28
0.144

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MAR-TRE-92684b97-95
0.144

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C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C

OLE-CAR-5b17bec5-13
0.144

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AAR-POS-fca48359-22
0.144

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CCC(NC(=O)c1cnc(C2CC2)[nH]c1=O)c1ccc(C)cn1

MAR-TRE-c8530538-49
0.143

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

MAK-UNK-c749d764-33
0.143

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CCC(C#N)C(=O)N1C[C@@H](F)C[C@H]1CNC(=O)CC(C)C1CCCO1

UNK-CYC-68f84b31-89
0.143

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BAR-COM-4e090d3a-20
0.143

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CC12CCCC(O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2

MAR-UNI-c84db004-19
0.143

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SID-ELM-b654bfa2-8
0.143

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MAR-TRE-6a44bbf2-25
0.143

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-40
0.143

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CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)C[C@H](O)[C@]3(O)[C@H]4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1

BRU-UNI-248b30bc-38
0.143

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C[C@]12CCC[C@H](O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2

BRU-UNI-248b30bc-49
0.143

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CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H]2C=C([C@@]3(C)CCCC(C)(C)C3)CC[C@@H]12

KEN-UNK-444762e5-1
0.143

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KEN-BAY-d8ca960f-1
0.143

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C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

MAK-UNK-2f4e0e87-1
0.142

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$C[C@@H]1CS/C(=N\NC(=O)C(=O)C(NC(=O)C2CCCCCC2)C2CCOCC2)N1C$

AAR-POS-dddeddbf-5
0.142

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

LON-WEI-adc59df6-94
0.142

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CC(C)C1CN(C(=O)c2onc3ccccc23)CCCN1CC1CC1

MAT-POS-ea426761-96
0.142

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C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C

MIC-FED-19b1f86d-2
0.142

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$C[C@@H]1CS/C(=N\NC(=O)C(=O)[C@@H](NC(=O)C2CCCCCC2)C2CCOCC2)N1C$

MAT-POS-bfefc3ea-1
0.142

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-42
0.142

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C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(N)nc1)CS2

MAR-TRE-67513f76-31
0.141

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CC(=O)O[C@@H]1OC[C@H]2C=C(C3(C)CCCCC3)CC[C@H]21

KEN-BAY-1e910e25-1
0.141

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CLI-TLC-bf000c24-1
0.141

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

GER-UNI-9e096ee1-1
0.141

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MAK-UNK-7a704a63-11
0.141

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DAV-IMP-59dd6621-8
0.141

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MAK-UNK-c8c8f7e2-2
0.141

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MAR-TRE-aca67d11-27
0.141

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GIA-UNK-995df016-1
0.141

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MAK-UNK-f983951f-3
0.141

View

MAK-UNK-f983951f-19
0.141

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Cc1ccc(CNC(=O)Cn2c(=O)n(C3CCCC3)c3ncccc32)cc1

MAR-TRE-f6f5f473-43
0.140

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CN1C(=O)Cc2cc(NC(=O)N3CCCCNC(=O)C(F)(F)C3)ccc21

RIC-ARG-a8e88843-2
0.140

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CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)[C@]1(C)NCC[C@H]1O

CLI-TLC-0925f3e9-1
0.140

View

Cc1ccc(S(=O)(=O)N(C(=O)C(C)C2CCCCC2)C2CCC(O)CC2)c(C)c1

WAR-XCH-bdd24732-46
0.140

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MAR-TRE-4f781e27-76
0.140

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CC(C)CCC1(OCCN(C(=O)C2CCSc3ccc(Cl)cc32)c2cccnc2)CCCOC1

MAK-UNK-d508046f-12
0.140

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MAR-TRE-aca67d11-88
0.140

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MED-UNK-e6e8ef8a-1
0.140

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CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2CC(F)(F)CC3)C1

BEN-DND-f06bfa8e-10
0.139

View

$C/C=C1\C(C2(C)CCCC(C)(C)C2)=CCC2C1[C@@H](OC(C)=O)O[C@H]2OC(C)=O$

MAR-UNI-c84db004-10
0.139

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C=CC1=C(NCC(=O)NC2C=NC=CC2)C(C)C(C(C)(C)C)=C1O

JON-UIO-f971c856-2
0.139

View

C[C@@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)CN1CCCC1=O

AAR-UNI-c25c2f1e-93
0.139

View

MAK-UNK-f983951f-9
0.138

View

C#Cc1cc(C(=O)N[C@H](C=O)C2CC2)c(C(=O)OC)cn1

CLI-TLC-d1d1c3aa-1
0.138

View

SID-ELM-2583a2cd-2
0.138

View

MAT-POS-590ac91e-22
0.138

View

MAR-TRE-aca67d11-91
0.138

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-43
0.138

View

Cc1ccc(CNC(=O)Cn2c(=O)n(C3CCCCC3)c3ncccc32)cc1

MAR-TRE-f6f5f473-88
0.138

View

C=CC(=O)N(C1CCC2(CCCC2)C1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-92
0.138

View

BAR-COM-4e090d3a-26
0.137

View

O=C(O)C1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-80
0.137

View

Discussion:

Contributor: Marcel Jaspars, University of Aberdeen, UK - Thu, 30 Apr 2020 16:20:29 +0000

Molecule Details

MAR-UNI-c84db004-11 View Submission

Alerts 10

Inspired By 1

Inspiration For 0

Similar Molecules: Submitted by Others 100

Discussion: