Molecule Details

MAT-POS-ea426761-23 View Submission
COC(=O)COc1ccc2c(=O)c(-c3csc(C)n3)coc2c1
Molecular Properties
SMILES:
COC(=O)COc1ccc2c(=O)c(-c3csc(C)n3)coc2c1
MW: 331.05
Fraction sp3: 0.19
HBA: 7
HBD: 0
Rotatable Bonds: 4
TPSA: 78.63
cLogP: 2.78
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7648051262
MolPort: MolPort-000-648-791

Filter14_thio_oxopyrylium_salt

Ester

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

MAT-POS-ea426761-22
0.266

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

DUA-UNK-53ce8530-1
0.264

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

KTA-UNK-ec872bc6-3
0.264

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

MAT-POS-ea426761-21
0.262

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

MAT-POS-ea426761-24
0.240

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COC(=O)COc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-60
0.239

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

LYN-UNI-c2dd631d-8
0.234

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

LYN-UNI-c2dd631d-1
0.233

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

MAR-UNI-c84db004-18
0.231

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Cc1nc(CC(=O)NCc2ccc(Cl)c(Cl)c2-c2cnco2)cs1

JUL-TUD-06b2044f-139
0.229

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

MAR-TRE-1c920f6f-50
0.223

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

MAR-UNI-c84db004-20
0.223

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Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)cs1

MAR-TRE-8190bb11-31
0.219

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COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)noc2c1

EDJ-MED-c8e7a002-1
0.217

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O=c1c(-c2cccnc2)coc2ccccc12

KTA-UNK-ec872bc6-5
0.215

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

MAT-POS-ea426761-19
0.214

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CCn1c(NNC(=O)COc2ccc(Cl)c(Cl)c2)nc2ccccc2c1=O

KRI-MAR-d2e3ef86-16
0.214

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CCOc1ccc2nc(SCCC#N)nc(C)c2c1

MAR-TRE-a3327163-22
0.210

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

MAR-TRE-fffca54f-64
0.209

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

KTA-UNK-ec872bc6-6
0.209

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C=C(COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1)c1csc(C(C)C)n1

CHO-MSK-6e55470f-3
0.207

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Cc1nc(CN(C)C(=O)NCC#N)cs1

MAK-UNK-be3f299e-1
0.207

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Cc1cccc(Cc2cnc(NC(=O)COc3cccc(C)c3)s2)c1

MAT-POS-b5746674-70
0.206

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COCCOc1ccc2c(NC(=O)[C@@H]3COc4ccc(Cl)cc43)cncc2c1

ERI-UCB-b3e6b0c2-15
0.205

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O=c1c(-c2ccccc2)coc2ccccc12

KTA-UNK-ec872bc6-2
0.205

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CCCCOC(=O)CCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-95
0.204

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CCCC(C)NC(=O)COc1ccccc1

ALE-UNK-fca05062-8
0.202

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COc1cc(OC)cc(C(=O)c2nc(O)oc2CCl)c1

MAR-TRE-8a25d817-74
0.202

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COc1ccc2c(=O)cc(-c3ccccc3)oc2c1

LYN-UNI-7bb260d6-3
0.202

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

MAT-POS-ea426761-17
0.202

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COc1ccc2nc(C)cc(C(=O)NN)c2c1

MAT-POS-4e253971-3
0.200

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O=C(Cc1ccc2c(c1)OCO2)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-42
0.200

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1cccc(OC)c1

MAR-TRE-799db12b-90
0.200

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COC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-1
0.200

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

KRI-MAR-d2e3ef86-8
0.200

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CC(=O)CC(=O)CCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-51
0.200

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

MAR-UNI-c84db004-2
0.198

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Cc1nc(C2Nc3ccccc3C(=O)N2Cc2cccnc2)cs1

AUS-ARG-7cfdce8f-8
0.198

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COc1ccc(-c2csc(CC(=O)Nc3cnccc3C)n2)cc1

GAB-REV-70cc3ca5-15
0.198

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CCc1cccc(CC)c1NC(=O)CN1C(=O)C(=O)c2cc(OC)ccc21

LOR-NOR-30067bb9-9
0.198

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NC(=O)CN(CC(=O)O)CC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-41
0.198

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CCOC(=O)CC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-16
0.198

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

MAR-UNI-c84db004-7
0.196

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Cc1ccc(Cc2cnc(NC(=O)COc3ccc(C)cc3)s2)cc1

MAT-POS-b5746674-74
0.196

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COc1cccc(CC(=O)Oc2csc(CCl)n2)c1

MAR-TRE-36bf7dba-54
0.196

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COc1ccc(OC)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-9
0.196

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COC(=O)c1c(C)nn(-c2ccccc2)c1-c1cc(C)on1

LON-WEI-5e7d1b3e-63
0.196

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COC(=O)c1c(C)nn(-c2ccccc2)c1-c1cc(C)on1

LON-WEI-4d77710c-63
0.196

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CNC(=O)c1cc(S(=O)(=O)Nc2cc(C)on2)cs1

MAR-TRE-fd17a9b8-59
0.196

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CC(=O)NC(c1cccc(Cl)c1)c1nnc(C)s1

WIL-LEE-1f71e281-3
0.196

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CCOC(=O)CC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-6
0.196

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O=C(O)CN(CC(=O)O)CC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-43
0.196

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

MAT-POS-ea426761-18
0.195

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COC(=O)CSc1nc2c(cc1C#N)C(=O)CCC2

MAR-TRE-1c920f6f-13
0.194

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CCOC(=O)C(c1csc(N)n1)N(O)c1cncnc1

MAR-TRE-85681e92-84
0.194

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COc1ccc(C(=O)c2nc(O)oc2CCl)cc1OC

MAR-TRE-8a25d817-9
0.194

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COc1ccc(-c2cc(COc3cc(Cl)cc(CC(=O)Nc4cnccc4C)c3)on2)cc1

CHO-MSK-6e55470f-22
0.194

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COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1

KOV-VNK-5e1a909f-23
0.194

View
COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)cc1

KOV-VNK-5e1a909f-30
0.194

View
COc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)noc2c1

JAG-UCB-52b62a6f-10
0.193

View
CCOc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1

MAR-LAB-ff9967db-25
0.193

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COC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-23
0.193

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COc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1OC

MAR-TRE-f5c2d31c-91
0.193

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Cc1cc(OCC(=O)Nc2cccnc2)ccc1[N+](=O)[O-]

KEI-TRE-d5e2018a-14
0.192

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CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(C)=O

MAT-POS-b5746674-65
0.192

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COC(=O)CC(Cc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-7
0.191

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COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1

KEI-TRE-d5e2018a-93
0.191

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CCc1nc(CNC(=O)Cc2cnc3ccccn23)cc(=O)[nH]1

MAR-TRE-c8530538-12
0.191

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

MAR-TRE-fd17a9b8-81
0.191

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

MHE-FAS-63bfa48b-19
0.190

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CCOC(=O)Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1

LON-WEI-5e7d1b3e-29
0.190

View
CCOC(=O)Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1

LON-WEI-4d77710c-29
0.190

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COc1ccc2c(=O)cc(CC3CCCCC3)oc2c1

LYN-UNI-7bb260d6-6
0.190

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-46
0.190

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C=C(C)c1coc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-9
0.190

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Cc1nc(CN2C(=O)C(=O)c3cc(Br)ccc32)cs1

LOR-NOR-c954e7ad-1
0.190

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Cc1noc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n1

CHO-MSK-6e55470f-5
0.190

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CCCCN1C(=O)CC(C(=O)Nc2cccnc2)C1c1ccc(OC)cc1

MAR-TRE-2fd8122f-75
0.190

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COc1ccc(OC)c(NC(=O)CN2C(=O)CSc3ncccc32)c1

MAR-TRE-7f7bb9f0-88
0.190

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CCOC(=O)CC(=O)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-28
0.189

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CN(CC(=O)O)CC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-89
0.189

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COC(=O)CN1C(=O)CN(c2nc(C)cc(C)n2)C1=O

MAR-TRE-f5c2d31c-62
0.189

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Cc1ccc(OCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)cc1

MAT-POS-b5746674-72
0.189

View
COc1cc(N)cnc1NC(=O)COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

CHO-MSK-6e55470f-10
0.189

View
CCOC(=O)CNC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-14
0.188

View
COc1cccc(CNC(=O)CN2C(=O)CSc3ncccc32)c1

MAR-TRE-4b834d9a-94
0.188

View
CCN1Cc2nc(OC)c(CNC(=O)c3cnc(C)[nH]c3=O)cc2C1=O

MAR-TRE-c8530538-27
0.188

View
CCOc1cnc(-c2c(C)cc(Cl)nc2F)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-19
0.188

View
CNc1nc(CN2CCN(C(=O)CCl)CC2)ncc1-c1ccsc1

MAK-UNK-e4a48a85-23
0.188

View
CC(=O)NC(Cc1ccc(OC2CCN(Cc3ccsc3)CC2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-11
0.187

View
COc1ccc2ncc(NC(=O)NCCCO)c(O)c2c1

MAR-TRE-9c797165-63
0.187

View
COC(=O)CC(NC(=O)c1cncnc1)c1cccc2ccccc12

MAR-TRE-92684b97-68
0.187

View
COc1ccnc(C(=O)NCCc2nc(C)cc(=O)[nH]2)c1

MAR-TRE-c8530538-52
0.187

View
COC(=O)CC(=O)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-49
0.187

View
COC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-64
0.187

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COc1ccc2cc(NC(=O)[C@@H](C)n3cnc4ccccc4c3=O)cnc2c1

MAR-TRE-b77b7921-55
0.186

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CC(C)c1coc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-16
0.186

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CCOc1ccc(/C=C/C(=O)c2cc(C)cc(I)c2O)cc1

DRR-SHR-2ae5ab8c-4
0.186

View
CCOc1cnc(-c2c(C)cc(F)nc2F)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-15
0.186

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Cc1cccc(OCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)c1

MAT-POS-b5746674-75
0.186

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Discussion:

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