Molecule Details

MAR-UCB-195bc32d-42 View Submission
O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
Molecular Properties
SMILES:
O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
MW: 284.03
Fraction sp3: 0.0
HBA: 5
HBD: 3
Rotatable Bonds: 1
TPSA: 111.9
cLogP: 1.57
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1248137705
MolPort: MolPort-001-742-586

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

N1 Quinones

quinones

Ketone

Dye 4

quinone

quinone_A(370)

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

MAR-TRE-ebcc4ad6-46
0.591

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

MAR-TRE-ebcc4ad6-43
0.574

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

MAR-TRE-ebcc4ad6-15
0.554

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

MAR-UCB-195bc32d-49
0.450

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Cc1cc(O)c2c3c(ccc2c1)C(=O)c1c(O)cccc1C3=O

MAR-UNI-c84db004-12
0.306

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

MAR-TRE-fffca54f-12
0.281

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

MAN-UNK-10ff5583-1
0.281

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Cc1cc(O)c2c(c1)C1(O)CC(C2=O)C2=C1C(=O)c1c(O)cccc1C2=O

MAR-UNI-c84db004-16
0.277

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O=C(O)c1ccc(O)cc1

GIA-UNK-a33ae3bd-1
0.212

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O=C(O)c1cccc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-34
0.200

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O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc2C1

ROB-UNI-daaf9793-4
0.190

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

MAR-TRE-ebcc4ad6-38
0.190

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O=C1c2ccccc2C2=NN=C(c3ccccc3)Cc3cccc1c32

CHE-UNK-3dacc16b-2
0.185

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C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

PEI-IMP-3d837503-2
0.183

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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
0.181

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COCc1cccc(NS(=O)(=O)c2cccc(C(=O)O)c2)c1

MAR-TRE-fd17a9b8-52
0.181

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O=C(Nc1ccccc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-7
0.181

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O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(C(=O)O)cc1

MAR-TRE-fd17a9b8-91
0.179

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O=C(O)CN(Cc1cc(C(=O)O)ccc1O)c1cncnc1

MAR-TRE-85681e92-98
0.179

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Cc1cccc(C(=O)NCCCNC(=O)c2cccc(C)c2)c1

AAR-UNI-c25c2f1e-89
0.179

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

MAR-UNI-c84db004-19
0.179

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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
0.179

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Cc1ccncc1CC(=O)Nc1cc(Cl)cc(C(=O)O)c1

NAU-LAT-3f5f3993-8
0.179

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

MAR-TRE-e86a56b5-11
0.178

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O=C(Oc1cncc(Cl)c1)c1cccc(O)c1F

JON-UIO-e1edb2d8-1
0.177

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CC(C)(C)NC(=O)CN1C(=O)C(=O)c2cccc(Br)c21

LOR-NOR-30067bb9-12
0.177

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Cc1cccc(NC(=O)CN2C(=O)C(=O)c3ccccc32)c1

LOR-NOR-30067bb9-8
0.176

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C=CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-10dfa458-4
0.176

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C=CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-7
0.176

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O=C(O)c1cc(C(=O)c2nc(O)sc2CCl)cc(S(=O)(=O)O)c1

MAR-TRE-aca67d11-2
0.175

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O=C(NS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1cncnc1

MAR-TRE-66ac689e-32
0.175

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O=C(O)c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)O)c1

WEI-UNI-64684f14-1
0.175

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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
0.174

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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
0.174

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COC(=O)c1cccc(NS(C)(=O)=O)c1

MAK-UNK-6435e6c2-7
0.174

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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
0.174

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COC(=O)c1cccc(NS(C)(=O)=O)c1

AAR-POS-0daf6b7e-31
0.174

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O=C(CCl)Nc1ccc(C(=O)Oc2cccc(N3CCCC3=O)c2)cc1

MAK-UNK-1e8f9e3c-6
0.174

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O=C(c1cccc(O)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-12
0.173

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O=C(Nc1ccccc1Cl)c1cc(Cl)ccc1O

CHR-SOS-7098f804-4
0.173

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

LON-WEI-1908424e-13
0.173

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O=C(Nc1cc(O)c(O)c(O)c1)C(=O)Nc1cc(O)c(O)c(O)c1

ANT-LOU-17aa1493-1
0.172

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Cc1ccccc1NC(=O)CC1SC(=O)N(c2ccccc2)C1=O

LON-WEI-4d77710c-75
0.172

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Cc1ccccc1NC(=O)CC1SC(=O)N(c2ccccc2)C1=O

LON-WEI-5e7d1b3e-75
0.172

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O=C(CCl)NC1=Nc2cc(C(=O)O)ccc2Sc2ccc(Cl)cc21

AVI-UNI-a66764d4-2
0.172

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Nc1ccc(O)c(C(=O)N2CCN(S(=O)(=O)c3cc(O)c(N)c4ccccc34)CC2)c1

NAU-LAT-c9bfe74c-4
0.172

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Oc1cccc(-c2ccccc2Cl)c1O

MAR-UCB-195bc32d-48
0.172

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C=CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

MAK-UNK-10dfa458-5
0.171

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CC(=O)C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

DAN-MCD-5c762fbe-1
0.171

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C=CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03ad4429-3
0.171

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O=C(Cc1cccc(Cl)c1)NC1=NC(=O)c2ccccc21

RUB-POS-1325a9ea-22
0.171

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

MAR-TRE-fffca54f-71
0.169

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O=C(/C=C1\C(=O)N(C(=O)CCl)c2ccccc21)c1ccccc1

CHR-GRO-516f90f3-1
0.169

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O=C(Nc1cccc(C(=O)N2CCSCC2)c1)C(F)Cl

JOO-IND-6372a4f3-2
0.169

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-90e38439-3
0.167

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O=C(O)c1cncc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-56
0.167

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CC#Cc1cccc(CN2CCN(C(C)=O)CC2)c1

PAT-UNK-b2d83456-2
0.167

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CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

LON-WEI-b8d98729-4
0.167

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O=C(NC(C(=O)O)c1cccc(O)c1)c1cncnc1

MAR-TRE-8190bb11-71
0.167

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-8b8a49e1-5
0.167

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

MIC-UNK-42806bd5-2
0.167

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CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-7
0.167

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O=C(NCc1cccc(N2CCCC2=O)c1)c1cncnc1

MAR-TRE-799db12b-69
0.167

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C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1

JAN-GHE-4287bd1a-1
0.167

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CNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-16
0.167

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O=C1NCCC1=CC(=O)N1Cc2ccccc2[C@H](c2cccc(Cl)c2)C1

RAI-NOV-a7d52b4a-1
0.165

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O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1

TAT-ENA-80bfd3e5-35
0.165

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O=C(c1ccccc1)N1CCN(C(=O)c2nn(-c3ccccc3C(F)(F)F)cc2O)CC1

LON-WEI-ff7b210a-9
0.165

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COC(=O)c1cccc(NS(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-3
0.165

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O=C(NCc1cccc(N2CCOC2=O)c1)c1cncnc1

MAR-TRE-66ac689e-54
0.165

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O=C(CCl)Nc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1

MAK-UNK-1e8f9e3c-5
0.165

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NCc1cc2c(S(N)(=O)=O)cccc2n1C(=O)N1CCC(O)CC1

HAR-NEW-e34cb1ae-8
0.165

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O=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-8
0.165

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N#CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-10dfa458-22
0.165

View
O=C(O)c1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-8190bb11-28
0.165

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

LON-WEI-8f408cad-1
0.165

View
O=C(CCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-10
0.165

View
O=C(CCl)Nc1cccc(N2CCCC2=O)c1

AAR-POS-0daf6b7e-11
0.165

View
CCC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-9
0.165

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C=CC(=O)N1CCN(c2cccc(C)c2)CC1

AHN-SAT-02ef6d10-3
0.164

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O=C(O)C(C(O)c1cccc(O)c1)n1cccc1

HUN-WAB-3eeb4ea3-1
0.164

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O=C(O)C(C(O)c1cccc(O)c1)n1cccc1

HUN-WAB-5047113b-1
0.164

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O=C(CCl)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1

DRR-IMP-dff87f5e-4
0.164

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NC(C(=O)O)C(O)c1cccc(O)c1

HUN-WAB-7263dfed-1
0.164

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Nc1c(O)cc(S(=O)(=O)N2CCN(C(=O)c3cc4cc(F)ccc4[nH]3)CC2)c2ccccc12

NAU-LAT-c9bfe74c-1
0.163

View
Nc1ccc(O)c(C(=O)N2CCN(S(=O)(=O)c3ccc(O)c4ncccc34)CC2)c1

NAU-LAT-c9bfe74c-3
0.163

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O=C(O)c1cc2c(c(S(=O)(=O)NC(=O)c3cncnc3)c1)CCCC2

MAR-TRE-9d18ae8c-56
0.163

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O=C(O)c1ccc(-c2cccc(CNC(=O)c3cncnc3)c2)cc1

MAR-TRE-9d18ae8c-6
0.163

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O=C(O)c1cc2c(c(S(=O)(=O)NC(=O)c3cncnc3)c1)CCC2

MAR-TRE-9d18ae8c-75
0.163

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CCC(C)C(NC(=O)c1cncnc1)c1cccc(C(=O)O)c1

MAR-TRE-9d18ae8c-80
0.163

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NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(F)cc2)c1

WIL-UNI-1faa9b10-16
0.163

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CC(C)(C)c1cc(C(=O)O)cc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-22
0.163

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O=C(O)c1cc(C(=O)c2nc(O)sc2CCl)ccn1

MAR-TRE-aca67d11-29
0.163

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O=C(O)c1ccnc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-be9ff7d2-58
0.163

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O=C(O)c1ccc2c(c1)CC(NC(=O)c1cncnc1)C2

MAR-TRE-9d18ae8c-78
0.163

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Cc1ccc(C(=O)O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-40
0.163

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CC(=O)C(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-6
0.163

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O=C(O)c1ccc(F)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-57
0.163

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O=C(O)c1ccc(CN2CCCN(Cc3ccc(C(=O)O)c(O)c3)C2=O)cc1O

LAU-OPA-3eee07c1-2
0.162

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C=CC(=O)N1CCCc2cc(C(=O)O)ccc21

DAV-IMP-59dd6621-9
0.162

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Discussion:

Contributor: Mark Calmiano, UCB - Tue, 04 Aug 2020 13:01:53 +0000