Molecule Details

MAR-UNI-c84db004-6 View Submission
O=c1ccc2c3ccc(=O)c4c(O)ccc(c5ccc(O)c1c52)c43
Molecular Properties
SMILES:
O=c1ccc2c3ccc(=O)c4c(O)ccc(c5ccc(O)c1c52)c43
MW: 314.296
Fraction sp3: 0.0
HBA: 4
HBD: 2
Rotatable Bonds: 0
TPSA: 74.6
cLogP: 3.3066
Covalent Warhead: ✗
Covalent Fragment: ✗

Polycyclic aromatic hydrocarbon

Polycyclic aromatic hydrocarbon

Anthracenes

Polycyclic aromatic hydrocarbons

Phenanthrenes

Filter63_polyaromatic

Filter68_anthracene_acridine

multiple aromatic rings

Phenalene

(poly(azo(anthracene))

(poly(azo(phenanthrene))

Dye 31

Polynuclear_Aromatic_1

Polynuclear_Aromatic_2

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

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

BRU-UNI-418e22dc-11
0.200

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

MAR-TRE-ebcc4ad6-38
0.200

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

TIM-UNK-d2baf6b8-1
0.188

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

MAR-TRE-fffca54f-55
0.188

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

MAR-TRE-fffca54f-56
0.177

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

MAR-TRE-ebcc4ad6-48
0.175

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

MAR-TRE-ebcc4ad6-17
0.175

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

MAR-TRE-ebcc4ad6-46
0.170

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

MAR-TRE-ebcc4ad6-36
0.167

View
CCC(CC)c1cc(=O)c2ccc(OC)cc2o1

LYN-UNI-c2dd631d-1
0.159

View
O=C1C2C=CC=CC2[Se]N1c1ccc(O)c(O)c1

AMI-CSI-2339ae1c-3
0.156

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
0.155

View
CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O

MAR-TRE-ebcc4ad6-30
0.154

View
Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1

MAR-TRE-1c920f6f-29
0.153

View
NC1c2cccc(c2)-c2ccc(O)c3ccc1cc23

ZER-UNK-d4c6e3e9-2
0.152

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

TIM-UNK-e07ecbff-1
0.152

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

MAR-TRE-fffca54f-71
0.151

View
O=C(Nc1ccc2c(=O)cc[nH]c2c1)c1ccc2ccncc2c1

WIL-UNI-d4749f31-2
0.150

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

MAR-TRE-fffca54f-80
0.150

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

MAR-TRE-fffca54f-86
0.150

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

KEI-TRE-fa9ada3e-2
0.150

View
Oc1ccc(CCn2ccn(CCc3ccc(O)c(O)c3)c2=[Au+]Cl)cc1O

MAR-TRE-d3c2bf0e-3
0.150

View
O=C(Nc1cnccc1Cl)c1cc(Cl)ccc1O

CHR-SOS-7098f804-10
0.149

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

LYN-UNI-b265e4fd-3
0.149

View
N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.149

View
Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O

MAR-UCB-195bc32d-47
0.149

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

MAR-TRE-e86a56b5-20
0.148

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

MAR-TRE-fffca54f-61
0.148

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

LYN-UNI-c2dd631d-8
0.147

View
NCCc1ccc(O)c(O)c1

KEI-TRE-bda2794f-1
0.146

View
O=C(c1ccccc1O)N1CCCCC1

CLI-UNI-032f7715-1
0.145

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

LAU-OPA-3eee07c1-2
0.145

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

LYN-UNI-b265e4fd-5
0.145

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

MAR-TRE-fffca54f-4
0.145

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

KTA-UNK-ec872bc6-1
0.145

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

MAR-UNI-c84db004-12
0.145

View
O=C(NCc1c(O)ccc2c1CCCC2)c1n[nH]c(=O)c2ccccc12

UNK-UNK-2ede4078-88
0.145

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

DUA-UNK-53ce8530-1
0.143

View
O=C(O)c1ccc(O)cc1

GIA-UNK-a33ae3bd-1
0.143

View
Cn1c(O)c(/N=N/C(N)=O)c2ccccc21

SAN-PRS-3c4a6997-7
0.143

View
CNC(=O)N=[S@@](C)(=O)c1ccc(C(=O)OC)cn1

DAV-AUT-7eb4e0c3-3
0.143

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

KTA-UNK-ec872bc6-6
0.143

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

MAR-TRE-e86a56b5-71
0.143

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

KTA-UNK-ec872bc6-3
0.143

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

MAR-TRE-fffca54f-64
0.143

View
COC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-73
0.143

View
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)cc1

HAO-BIO-c9aafde3-8
0.141

View
C[C@H](C(=O)O)c1ccc2c(n1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-10
0.141

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

VIR-GIT-7b3d3065-1
0.141

View
CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.141

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

LYN-UNI-7bb260d6-5
0.141

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

PAF-PIO-d312ccf6-3
0.141

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

MAR-TRE-e86a56b5-70
0.140

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

MAR-TRE-e86a56b5-88
0.140

View
N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.140

View
CCOC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-76
0.140

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

MAR-TRE-fffca54f-79
0.140

View
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
0.139

View
CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O

MAR-UCB-195bc32d-45
0.139

View
O=C(CCl)N1CC2CC1CN2Cc1cc(O)ccc1O

MAK-UNK-df1a028e-1
0.139

View
C[C@H](C(=O)O)c1ccc2c(n1)[nH]c1ncc(Cl)cc12

MAK-UNK-0d6072ac-36
0.139

View
Oc1ccccc1

RAM-UNK-6a5d9687-1
0.139

View
O=C(O)CNC(=O)Cc1c[nH]c2ccccc12

MAR-UCB-195bc32d-22
0.138

View
Cc1cc(-c2nc3ccccc3[nH]2)ccc1O

CAS-DEP-751a2458-2
0.138

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

MAR-TRE-e86a56b5-24
0.138

View
NC(=O)c1nc(F)c[nH]c1=O

DOM-UNK-a98196c8-1
0.137

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

MAR-TRE-e86a56b5-65
0.137

View
COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1
0.137

View
Cn1ccn(C(C)(Cc2ccc(O)c(O)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-22
0.137

View
O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1

CUN-WAB-25b584ee-2
0.136

View
O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-3
0.136

View
Cn1ccn(CCc2ccc(O)c(O)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-23
0.136

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

LYN-UNI-7bb260d6-2
0.136

View
COc1ccc2c(=O)cc(-c3ccccc3)oc2c1

LYN-UNI-7bb260d6-3
0.136

View
O=C(Nc1cccnc1)c1cc(=O)[nH]c(C2CCOCC2)n1

MAR-TRE-2fd8122f-36
0.136

View
COC(=O)C(Cc1c[nH]c2ccccc12)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-9
0.136

View
COC(=O)c1ccc(S(N)(=O)=O)cc1CN

LIZ-THE-d3ff4653-2
0.136

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

MAR-TRE-e86a56b5-40
0.136

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

LYN-UNI-7bb260d6-13
0.136

View
COc1ccc(C(=O)c2ccccc2O)c(O)c1

MAR-UCB-195bc32d-37
0.136

View
O=C(OCc1ccccc1Cl)c1n[nH]c(=O)c2ccccc12

UNK-UNK-2ede4078-31
0.135

View
N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.135

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

LYN-UNI-b265e4fd-10
0.134

View
O=c1cc(C2CCCCC2)oc2ccc(O)cc12

LYN-UNI-7bb260d6-4
0.134

View
Cc1cc2c(c(O)c1-c1c(C)cc(O)c3c1C(=O)C=CC3=O)C(=O)C=CC2=O

MAR-UNI-c84db004-17
0.134

View
O=c1cc(CC2CCCCC2)oc2ccc(O)cc12

LYN-UNI-c2dd631d-2
0.134

View
O=C(O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1

MAR-UCB-195bc32d-59
0.134

View
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
0.133

View
Oc1cc(O)c(CCn2ccn(CCc3cc(O)c(O)cc3O)c2=[Au+]Cl)cc1O

MAR-TRE-d3c2bf0e-1
0.133

View
COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(NC(C)=O)CC2

MAR-UCB-195bc32d-33
0.133

View
Cc1c(CCC(=O)Nc2cccnc2)c(=O)oc2c(C)c(O)ccc12

MAR-TRE-04c86cea-64
0.133

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

LYN-UNI-b265e4fd-2
0.132

View
CC(=O)NCCc1c(O)[nH]c2ccc(F)cc12

SAN-PRS-3c4a6997-5
0.132

View
O=C(Cc1nc(O)oc1CCl)c1ccc(O)c(O)c1

MAR-TRE-8a25d817-98
0.132

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

MAR-TRE-ebcc4ad6-8
0.132

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

MAR-TRE-4f39ef4a-14
0.132

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

LYN-UNI-b265e4fd-7
0.132

View
C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C)c2c1

MAK-UNK-0d6072ac-19
0.132

View
CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C)c2c1

AAR-POS-fca48359-18
0.132

View
Oc1cccc(-c2ccccc2Cl)c1O

MAR-UCB-195bc32d-48
0.132

View

Discussion:

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