Molecule Details

MAT-POS-ea426761-19 View Submission
Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccco4)ccc3c2=O)c1
Molecular Properties
SMILES:
Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccco4)ccc3c2=O)c1
MW: 444.08
Fraction sp3: 0.13
HBA: 6
HBD: 0
Rotatable Bonds: 4
TPSA: 78.88
cLogP: 6.03
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-6028907368
MolPort: MolPort-000-661-409

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
0.527

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

MAT-POS-ea426761-21
0.448

View
O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccco1

MAT-POS-ea426761-17
0.418

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

MAT-POS-ea426761-20
0.299

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

MAR-LAB-ff9967db-39
0.291

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

OLE-CAR-5b17bec5-1
0.287

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

LYN-UNI-c2dd631d-8
0.250

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

LYN-UNI-b265e4fd-6
0.232

View
COc1ccc2oc(-c3ccc(C(F)(F)F)cc3)cc(=O)c2c1

LYN-UNI-7bb260d6-1
0.218

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

MAR-UNI-c84db004-20
0.216

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

MAT-POS-ea426761-23
0.214

View
Cc1cc(C)cc(CCNC(=O)C(c2cnccc2C)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c1

ALF-EVA-46063d6e-7
0.208

View
Cc1ccc(OCC(=O)c2cc(CN3CCC(O)CC3)oc2C(F)(F)F)cc1

MAK-UNK-acefcb18-24
0.200

View
C/C=C(\C)c1coc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-11
0.200

View
Cc1cc(F)cc(CCNC(=O)C(c2cnccc2C)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c1

ALF-EVA-46063d6e-3
0.200

View
CNC(=O)NCc1cc(C(C)(C)C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

MIC-UNK-96659df2-4
0.200

View
Cc1cc(C)cc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1

JAR-KUA-8c13982c-6
0.195

View
CNC(=O)NCc1cc(C(C)(C)C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

MIC-UNK-96659df2-8
0.194

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

OLE-CAR-5b17bec5-2
0.194

View
C=Cc1ccc2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1

LYN-UNI-c2dd631d-13
0.194

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

MAR-TRE-9c797165-96
0.194

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

LYN-UNI-7bb260d6-3
0.194

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

MAR-LAB-ff9967db-35
0.192

View
Cc1cccc(C(=O)Oc2cncc(F)c2)c1

JON-UIO-56032f80-2
0.192

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

LYN-UNI-b265e4fd-10
0.192

View
N#Cc1cc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1Oc1ccc(C(F)(F)F)cc1

ALP-POS-b0bc6a46-27
0.190

View
N#Cc1cc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1Oc1ccc(C(F)(F)F)cc1

ALP-POS-02c6a514-43
0.190

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

MAR-TRE-2fd8122f-60
0.190

View
CCC(=O)NCc1cc(C(C)(C)C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

MIC-UNK-96659df2-2
0.190

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

LYN-UNI-b265e4fd-2
0.190

View
COc1cc(C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-02c6a514-41
0.189

View
COc1cc(C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-b0bc6a46-25
0.189

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

MAR-UNI-c84db004-7
0.189

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

ALP-POS-02c6a514-37
0.189

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

ALP-POS-b0bc6a46-22
0.189

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

MAR-TRE-7f7bb9f0-47
0.189

View
O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2ccc(Br)cc12

LYN-UNI-b265e4fd-9
0.188

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

MAR-TRE-e86a56b5-73
0.188

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

LON-WEI-4d77710c-8
0.188

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

LON-WEI-5e7d1b3e-8
0.188

View
COc1cncc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c1C

ALP-POS-02c6a514-13
0.188

View
CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CCl

MAR-TRE-6a44bbf2-96
0.187

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

LYN-UNI-c2dd631d-1
0.186

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

BRU-UNI-248b30bc-31
0.185

View
C/C=C/c1c(C)oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-5
0.185

View
CC(C)(C)c1cnc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)s1

ALP-POS-02c6a514-20
0.185

View
CC(C)(C)c1cnc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)s1

ALP-POS-b0bc6a46-12
0.185

View
CCC(=O)NCc1cc(C(C)(C)C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

MIC-UNK-96659df2-6
0.184

View
COc1ccc(CNc2nc(C)c(C(=O)NCc3ccco3)s2)cc1

MAR-TRE-fd17a9b8-81
0.184

View
CCc1c(C)oc2cc(OC(=O)NC)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-19
0.183

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

LON-WEI-5e7d1b3e-11
0.183

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

LON-WEI-4d77710c-11
0.183

View
COC(=O)C(C)(CN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)c1ccccc1F

ALP-POS-02c6a514-58
0.182

View
COC(=O)C(C)(CN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)c1ccccc1F

ALP-POS-b0bc6a46-29
0.182

View
O=c1c(-c2cccnc2)coc2ccccc12

KTA-UNK-ec872bc6-5
0.182

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)nc1

ALF-EVA-46063d6e-1
0.182

View
Cc1cnncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALF-EVA-46063d6e-2
0.181

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

MAR-TRE-67513f76-87
0.181

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cc(C(F)(F)F)cs1)C(=O)c1ccco1

ALP-POS-b0bc6a46-7
0.180

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cc(C(F)(F)F)cs1)C(=O)c1ccco1

ALP-POS-02c6a514-8
0.180

View
CC(C)c1cc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1C(F)(F)F

ALP-POS-b0bc6a46-11
0.180

View
CC(C)c1cc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1C(F)(F)F

ALP-POS-02c6a514-18
0.180

View
O=C(Oc1cncc(C(F)(F)F)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-1
0.180

View
CN1CCN(c2ccc3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc3c2)CC1

LYN-UNI-c2dd631d-6
0.180

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

LYN-UNI-c2dd631d-15
0.180

View
O=C(SCF)C1CCN(C(=O)c2ccco2)CC1

GIA-UNK-995df016-11
0.180

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@]2(C(=O)NCCc3cccc(F)c3)CCCc3ccncc32)cc1

MIC-UNK-8849923c-2
0.180

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1CC1CCCCC1

MIC-UNK-96659df2-1
0.179

View
Cc1ccncc1C(C(=O)NCCc1ccc(Cl)c(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALF-EVA-46063d6e-6
0.179

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C2CCCC2)cc1

ALP-POS-02c6a514-5
0.179

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C2CCCC2)cc1

ALP-POS-b0bc6a46-5
0.179

View
Nc1ccc2[nH]c(C(=O)N(C(=O)c3ccco3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2c1

ALP-POS-02c6a514-10
0.179

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

MAR-TRE-1c920f6f-50
0.178

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

LYN-UNI-b265e4fd-3
0.178

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

MAR-TRE-fd17a9b8-37
0.178

View
CCOC1CC2(C1)CC2N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-02c6a514-4
0.178

View
CCOC1CC2(C1)CC2N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-b0bc6a46-4
0.178

View
Cc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)NCc3ccco3)c2=O)cc1

MAR-TRE-74c6519b-40
0.177

View
Cc1ccncc1C(C(=O)NCCc1cc(F)cc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALF-EVA-46063d6e-4
0.177

View
CC(C)(C)c1ccc(NC(=O)CN(C(=O)c2ccco2)c2cc(F)cc(OC3CC(=O)N3)c2)cc1

ROB-UNI-83ecb295-1
0.177

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cc(=O)[nH]c3ccccc23)cc1

ALP-POS-a2344586-1
0.176

View
CN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

KHR-WEI-75c61062-2
0.176

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@]2(C(=O)NCCc3cccc(F)c3)CCc3ccncc32)cc1

MIC-UNK-8849923c-1
0.176

View
COc1ccc(C(NC(=O)c2cncnc2)c2ccco2)cc1

MAR-TRE-799db12b-31
0.176

View
CCc1c(C)oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-7
0.176

View
O=C(Oc1cncc(Cl)c1)c1cccc2occc12

NAU-LAT-356bd3c2-5
0.176

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

MAR-UNI-c84db004-9
0.176

View
O=c1cc(-c2ccco2)oc2cc(N3CCCCC3)ccc12

LYN-UNI-c2dd631d-12
0.176

View
CNC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1OC

MAR-TRE-fd17a9b8-82
0.176

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

ALP-POS-02c6a514-44
0.176

View
Cc1ccncc1[C@@H](C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

PAU-WEI-df8f33bc-2
0.176

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cnccc2C2CC2)cc1

MIC-UNK-9ffaa625-1
0.175

View
CN(C)CCNC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALP-POS-02c6a514-54
0.175

View
Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccco3)c3cccnc32)cc1

MAR-TRE-74c6519b-92
0.175

View
CCN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

KHR-WEI-75c61062-1
0.175

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

RAF-UNK-9885c2f5-1
0.175

View
COc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(C)c3)c3cccnc32)cc1

MAR-TRE-3e4e6814-2
0.175

View
Cc1ccncc1NC(=O)Cc1cccc(OC(F)(F)F)c1

ANN-UNI-98d2bf15-5
0.174

View
Cc1ncncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALF-EVA-719172df-7
0.174

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2coc3ccccc23)cc1

ALP-POS-02c6a514-19
0.174

View

Discussion:

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