Molecule Details

MAT-POS-ea426761-17 View Submission
O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccco1
Molecular Properties
SMILES:
O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccco1
MW: 332.07
Fraction sp3: 0.0
HBA: 5
HBD: 0
Rotatable Bonds: 3
TPSA: 69.65
cLogP: 4.27
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9803218675
MolPort: MolPort-000-653-152

cumarine

phenol ester

Filter14_thio_oxopyrylium_salt

Ester

Phenylester

O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)c1ccco1

MAT-POS-ea426761-18
0.422

View
Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccco4)ccc3c2=O)c1

MAT-POS-ea426761-19
0.418

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Cc1cc(C)c(C)c(Oc2coc3cc(OC(=O)c4ccco4)ccc3c2=O)c1

MAT-POS-ea426761-21
0.376

View
CC(=O)c1c(OC(=O)c2ccco2)ccc2c(C)cc(=O)oc12

MAT-POS-ea426761-20
0.337

View
O=C(Oc1cncc(Cl)c1)c1ccco1

OLE-CAR-5b17bec5-1
0.312

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

LYN-UNI-7bb260d6-3
0.293

View
O=c1c(-c2ccccc2)coc2ccccc12

KTA-UNK-ec872bc6-2
0.286

View
COc1ccc2oc(-c3ccccc3)cc(=O)c2c1

LYN-UNI-c2dd631d-15
0.274

View
Cc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=O)O2)cc1

MAR-LAB-ff9967db-39
0.271

View
O=c1cc(-c2ccccc2)oc2ccc(Br)cc12

LYN-UNI-7bb260d6-7
0.253

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

LYN-UNI-7bb260d6-5
0.253

View
Cc1cc(=O)oc2cc(Oc3nc(-c4cccnc4)nc4ccccc34)ccc12

BRU-UNI-248b30bc-31
0.248

View
COc1ccc2c(=O)cc(-c3ccc(OCc4ccccc4)cc3)oc2c1

MAR-UNI-c84db004-7
0.247

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

MAR-UNI-c84db004-9
0.247

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

MAR-UNI-c84db004-20
0.238

View
CCc1ccc2c(COC(=O)c3cccc(NS(=O)(=O)/C=C/c4ccccc4)c3)cc(=O)oc2c1

TAT-ENA-80bfd3e5-44
0.237

View
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccco1

MAT-POS-b5746674-61
0.237

View
Cc1ccc2c(CC(=O)Nc3cnc4ccccc4c3)cc(=O)oc2c1

UNK-UNK-2ede4078-80
0.236

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

MAR-TRE-ebcc4ad6-48
0.235

View
Cc1cc(=O)oc2cc(OCCC#N)ccc12

MAR-TRE-1c920f6f-50
0.227

View
O=C(Nc1cnccc1-c1ccccc1)Oc1cccc(Cl)c1

ALP-POS-ddb41b15-7
0.227

View
COC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12

LON-WEI-5e7d1b3e-11
0.225

View
COC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12

LON-WEI-4d77710c-11
0.225

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1

DAR-DIA-48c639f7-1
0.225

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

LYN-UNI-c2dd631d-8
0.225

View
COc1ccc2c(CSc3nnc(-c4ccoc4C)o3)cc(=O)oc2c1

KRI-MAR-d2e3ef86-8
0.224

View
O=c1cc(-c2ccccc2)oc2cc(N3CCCCC3)ccc12

LYN-UNI-7bb260d6-14
0.223

View
COc1ccc2c(=O)cc(-c3cc(OCc4ccccc4)ccc3OC)oc2c1

MAR-UNI-c84db004-2
0.223

View
CCOC(=O)Nc1ccc2c(CSc3n[nH]c(=O)n3CCc3ccccc3)cc(=O)oc2c1

KRI-MAR-d2e3ef86-10
0.221

View
O=c1c(-c2cccnc2)coc2ccccc12

KTA-UNK-ec872bc6-5
0.218

View
O=C(COC(=O)c1ccco1)Nc1cccnc1Cl

MAR-TRE-9c797165-96
0.217

View
O=C(Oc1ccc2c(c1)OCC2=O)c1cccs1

MAT-POS-ea426761-16
0.217

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

NAU-LAT-ec9c7557-1
0.215

View
O=C(NCc1ccccc1)NCc1cccc(NC(=O)c2ccco2)c1

AAR-UNI-c25c2f1e-35
0.215

View
Cc1cc(C(=O)c2ccccc2)c(NC(=O)c2ccco2)s1

MAR-LAB-ff9967db-35
0.215

View
Cc1ccc(C(=O)Nc2c(-c3cc(=O)oc4cc5c(cc34)CCC5)oc3ccccc23)cc1

TER-UNK-b9d4d16f-1
0.212

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

MAR-UNI-c84db004-18
0.212

View
CC(NC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)c1ncco1

BAR-COM-4e090d3a-7
0.210

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

LYN-UNI-c2dd631d-1
0.209

View
CCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12

LON-WEI-5e7d1b3e-8
0.208

View
CCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12

LON-WEI-4d77710c-8
0.208

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-1
0.207

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

MAR-TRE-e86a56b5-67
0.207

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

MAT-POS-bb423b95-3
0.206

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

ALP-POS-0c2c77e1-1
0.206

View
CCc1cc(=O)oc2cc(OCC(=O)OC)c(Cl)cc12

MAT-POS-ea426761-24
0.204

View
O=C(Oc1cncc(Cl)c1)c1cc2ccccc2o1

OLE-CAR-5b17bec5-2
0.204

View
O=C(NCc1cccc(CNC(=O)c2ccco2)c1)c1ccco1

MAR-TRE-fd17a9b8-37
0.203

View
CC(=O)N1CCN(S(=O)(=O)c2cccc(-c3ccccc3)c2)CC1

ANT-OPE-7824651a-2
0.202

View
COc1ccccc1CCNC(=O)C(N)c1ccco1

MAR-LAB-ca4662a6-6
0.202

View
O=C(Nc1cccnc1)c1cc(Cl)ccc1-c1ccccc1

CHR-SOS-7098f804-14
0.202

View
COC(=O)COc1ccc2c(=O)c(-c3csc(C)n3)coc2c1

MAT-POS-ea426761-23
0.202

View
O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCc1ccco1

MAR-TRE-4b834d9a-50
0.202

View
COC(=O)c1ccc(Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)o1

MAR-TRE-3e4e6814-30
0.202

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

LYN-UNI-b265e4fd-2
0.200

View
COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1

MAT-POS-b5746674-58
0.200

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-5
0.198

View
O=C1OC(c2cccs2)=N/C1=C/n1nnc2c(-c3ccccc3)cc(Cl)cc21

DAR-DIA-8b715a25-15
0.198

View
CC(C)[C@@H](NC(=O)c1ccco1)C(=O)Nc1ccc(N)nc1

MAR-TRE-7f7bb9f0-47
0.198

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

MAR-TRE-e86a56b5-73
0.198

View
O=C(OCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-75
0.198

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

KTA-UNK-ec872bc6-3
0.198

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

DUA-UNK-53ce8530-1
0.198

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1nc(-c2ccccc2)cs1

ALP-POS-02c6a514-3
0.197

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1nc(-c2ccccc2)cs1

ALP-POS-b0bc6a46-3
0.197

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2ccccc2)cc1

MAT-POS-02ae579f-1
0.196

View
COC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)o1

MAR-TRE-74c6519b-89
0.196

View
O=C(CCl)Nc1nc(=O)n(Cc2ccccc2)cc1-c1cccnc1

MED-COV-4280ac29-28
0.196

View
O=C(Oc1cncc(Br)c1)c1ccccn1

MAR-LAB-ca4662a6-10
0.195

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3o2)cc1

DRA-CSI-3ab97369-1
0.195

View
Cc1occc1-c1nnc(SCc2cc(=O)oc3cc(O)ccc23)o1

KRI-MAR-d2e3ef86-28
0.194

View
O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(=O)[nH]c(=O)[nH]1

RED-RED-10c9212c-26
0.194

View
COc1ccc(OCc2ccccc2)cc1-c1cc(=O)c2ccccc2o1

MAR-UNI-c84db004-5
0.194

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

LYN-UNI-b265e4fd-6
0.194

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1ccco1

ALP-POS-02c6a514-2
0.193

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1ccco1

ALP-POS-b0bc6a46-2
0.193

View
CCc1ccc2oc(=O)cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1

MAT-POS-b5746674-116
0.192

View
O=C(NCc1cccc(NC(=O)c2ccco2)c1)c1cncnc1

MAR-TRE-799db12b-3
0.192

View
COc1ccc2c(=O)cc(CC3CCCCC3)oc2c1

LYN-UNI-7bb260d6-6
0.191

View
CCc1cc(=O)oc2c(C)c(OCC(=O)OC)ccc12

MAT-POS-ea426761-22
0.191

View
CN1CCN(C(=O)COc2ccc(C3CN(C(=O)c4ccco4)CCN3C(=O)CCl)cc2)CC1

RAF-UNK-9885c2f5-1
0.191

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCN(c2ccccc2)CC1

ALP-POS-b0bc6a46-28
0.190

View
Cc1c(C(C)C(=O)Oc2ccccc2)ccc2c1[nH]c1ccc(Cl)cc12

MAK-UNK-230cdef2-8
0.190

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCN(c2ccccc2)CC1

ALP-POS-02c6a514-47
0.190

View
O=c1cc(C2CCCCC2)oc2ccc(-c3ccccc3)cc12

LYN-UNI-0d9431a4-5
0.189

View
O=C(CCC(=O)Nc1cccnc1)NCc1ccco1

MAR-TRE-67513f76-87
0.189

View
Cc1ccncc1-c1ccc(=O)n(-c2cccc(NC(=O)c3ccco3)c2)c1

BEN-VAN-5787f7d3-4
0.189

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)Cc5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-3ab97369-4
0.189

View
COc1ccc(NC(=O)c2c(C)nc3ccccc3c2-c2ccccc2)cc1

CLI-TLC-2cc8a57a-1
0.188

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccccc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-1
0.188

View
CNS(=O)(=O)c1cc2c(cc1OCc1ccccc1)OCO2

ROD-UFR-d767f115-1
0.188

View
O=C(Nc1cnccc1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-7
0.188

View
O=C(CNC(=O)c1ccco1)NCC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-60
0.188

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-37
0.186

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-b0bc6a46-22
0.186

View
Cn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-45
0.186

View
Cn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-36
0.186

View
Cn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O

LON-WEI-4d77710c-45
0.186

View
CCOC(=O)CN1CCN(Cc2cc(=O)oc3ccc(CC)cc23)CC1

MAT-POS-b5746674-114
0.186

View
O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-04c86cea-23
0.186

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Discussion:

Contributor: Matt Robinson, PostEra - Wed, 22 Jul 2020 01:37:25 +0000