Molecule Details

MAR-TRE-fd17a9b8-68 View Submission
O=C(NCCCN1CCOCC1)C(=O)NCc1ccco1
Molecular Properties
SMILES:
O=C(NCCCN1CCOCC1)C(=O)NCc1ccco1
MW: 295.15
Fraction sp3: 0.57
HBA: 5
HBD: 2
Rotatable Bonds: 6
TPSA: 83.81
cLogP: -0.27
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7550040987
MolPort: MolPort-001-013-007

alpha_dicarbonyl

Aliphatic long chain

diketo group

α-Diketones

Filter41_12_dicarbonyl

1,2-dicarbonyl not in ring

Long aliphatic chain

Oxalyl

O=C(CCCN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-64
0.398

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O=C(CN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-29
0.396

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O=C(NCCN1CCOCC1)C(=O)NCc1ccc2c(c1)OCO2

MAR-TRE-fd17a9b8-7
0.376

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O=C(NCCCN1CCOCC1)c1ccc(NC(=O)N2CCSc3ncccc32)cc1

MAR-TRE-d0525fbf-36
0.370

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O=C(Cn1ccc2ccc(N3CCOCC3)nc21)NCc1ccco1

MAR-TRE-3159af1a-28
0.367

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O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCCN1CCOCC1

MAR-TRE-fd17a9b8-20
0.363

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COc1ncccc1NC(=O)C(=O)NCc1ccco1

MAR-TRE-67513f76-100
0.349

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCCN1CCOCC1

MAR-TRE-d0525fbf-26
0.346

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCCCN1CCOCC1

MAR-TRE-67513f76-15
0.340

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O=C(CCCCC1SCC2NC(=O)NC21)NCc1ccco1

MAR-TRE-fd17a9b8-28
0.326

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

MAT-POS-b5746674-61
0.321

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O=C(CN1C(=O)CSc2ncccc21)NCCN1CCOCC1

MAR-TRE-67513f76-19
0.319

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CN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-72
0.319

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Cc1ccc(C(=O)NCCN2CCOCC2)cc1C

MAR-LAB-ca4662a6-5
0.316

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O=Cc1c(C(=O)O)n(CCCN2CCOCC2)c2ccccc12

MAR-LAB-ff9967db-17
0.314

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O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.307

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c1ccc(SCCN2CCOCC2)cc1

AAR-POS-0daf6b7e-28
0.306

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CCCN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-54
0.305

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Nc1nc(SCC(=O)NCCCN2CCOCC2)nc2sc3c(c12)CCC3

MAR-TRE-fd17a9b8-87
0.304

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O=C(CCC1NC(=O)c2ccccc2NC1=O)NCc1ccco1

MAR-TRE-fd17a9b8-19
0.301

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccco2)c2cccnc21

MAR-TRE-7f7bb9f0-17
0.300

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CCN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-67513f76-10
0.298

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

MAR-TRE-67513f76-87
0.298

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CC(NC(=O)c1cncnc1)C(=O)NCc1ccco1

MAR-TRE-be9ff7d2-68
0.298

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N#Cc1ccccc1OCCCN1CCOCC1

MAR-TRE-a3327163-23
0.296

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CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCN2CCOCC2)c2cccnc2)cc1

ALP-POS-02c6a514-55
0.292

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCc1ccco1

MAR-TRE-d0525fbf-65
0.291

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O=C(CC(=O)N1CCOCC1)NCc1ccccc1

GIA-UNK-3f36037a-6
0.291

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CC(=O)Nc1ccc(OCC(=O)NCc2ccco2)nc1

MAR-TRE-9c797165-10
0.291

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccco2)c2cccnc21

MAR-TRE-7f7bb9f0-85
0.286

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O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)NCc1ccco1

MAR-TRE-3e4e6814-33
0.286

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Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)NCc4ccco4)CC3)nc2)cc1

MAR-TRE-3e4e6814-13
0.284

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Cl[Au+]=c1n(CCCN2CCOCC2)ccn1CCCN1CCOCC1

MAR-TRE-d3c2bf0e-64
0.284

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Cl[Au+]=c1n(CCN2CCOCC2)ccn1CCN1CCOCC1

MAR-TRE-d3c2bf0e-47
0.282

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CCc1nc(SCC(=O)NCc2ccco2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-2
0.280

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O=C(CCN1CCOCC1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-11
0.278

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O=C(NCc1cccc(C(=O)NCc2ccco2)c1)c1cncnc1

MAR-TRE-66ac689e-33
0.278

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

MAR-TRE-fd17a9b8-81
0.277

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CC(C)Cn1cc(NC(=O)NCc2ccco2)c2ccccc2c1=O

LON-WEI-4d77710c-44
0.277

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CC(C)Cn1cc(NC(=O)NCc2ccco2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-44
0.277

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Clc1cccc(CN2CCOCC2)c1

JOH-IMS-1436231f-6
0.274

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Clc1cccc(CN2CCOCC2)c1

AAR-POS-0daf6b7e-29
0.274

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O=C(CCl)N1CCN(Cc2cccc(CNC(=O)N3CCOCC3)c2)CC1

TAM-UNI-d1c3dd9f-12
0.272

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O=C(NCc1ccc(CN2CCOCC2)o1)c1cncnc1

MAR-TRE-c317dd82-81
0.270

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CS(=O)(=O)NCCc1cc(C#N)ccc1NC(=O)N1CCOCC1

ANT-DIA-b7f58f21-9
0.269

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O=C(CCl)NCc1ccc(N2CCOCC2)nc1

MAR-TRE-6a44bbf2-67
0.268

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OCCN1CCN(c2nc(NCc3ccco3)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-89
0.268

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O=C(NCc1ccc(C#Cc2ccccc2)cc1)N1CCOCC1

PAT-GYR-de8eec61-4
0.267

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C=CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1

SAD-SAT-2ceae68f-9
0.267

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O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cncnc1

MAR-TRE-799db12b-60
0.267

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CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

MAT-POS-2492181e-11
0.265

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CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-16
0.265

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CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

LON-WEI-4d77710c-16
0.265

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CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

MAT-POS-b5746674-109
0.265

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O=C(CCl)N1Cc2c(OCCN3CCOCC3)cccc2[C@H](c2cocc2Cl)C1

SEA-TRI-38830027-1
0.264

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O=C(Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1)NCCc1ccco1

MAR-TRE-4b834d9a-91
0.264

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O=C(NCCN1CCOCC1)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-16
0.264

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O=C(CCN1CCOCC1)Nc1cccnc1CNC(=O)NC1CC1

SIM-DEM-2843056b-1
0.263

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCCN1CCOCC1

MAR-TRE-7f7bb9f0-71
0.262

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Cc1ccc(-n2c(=O)n(CC(=O)NCCN3CCOCC3)c3cccnc32)cc1

MAR-TRE-3e4e6814-25
0.262

View
O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccccc1

PAT-GYR-de8eec61-1
0.261

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CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

SCO-VAN-260d9628-4
0.260

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C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1sccc1Br

JUA-UNI-bc099708-3
0.260

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Cc1ccnc(C)c1NC(=O)NCc1cccc(N2CCOCC2)c1

BAR-COM-0f94fc3d-33
0.260

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O=S1(=O)CCN(Cc2ccco2)CC1

MAT-POS-162a9720-12
0.260

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

MAR-TRE-74c6519b-92
0.260

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccco1

MAR-TRE-9c797165-23
0.260

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O=C(NCc1cccnn1)Nc1cccc(OCCN2CCOCC2)c1

BAR-COM-4e090d3a-54
0.260

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N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.259

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CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1

MAR-TRE-fd17a9b8-74
0.258

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C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1ccccc1Cl

MED-COV-4280ac29-22
0.258

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

MAR-TRE-4b834d9a-50
0.257

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c1cc(CNCCCN2CCCCCC2)n(-c2nnc(N3CCOCC3)s2)c1

MAT-POS-b5746674-9
0.257

View
O=C(CCl)N1CCN(Cc2cc(Cl)cc3cccc(OCCN4CCOCC4)c23)CC1

SEA-TRI-67e8f1c7-1
0.257

View
O=C(CCl)N1Cc2c(OCCN3CCOCC3)cccc2[C@H](c2cccc(Cl)c2)C1

SEA-TRI-fac72a44-1
0.257

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-12
0.256

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-20
0.256

View
O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

SAD-SAT-65574d3f-8
0.256

View
O=C(NCc1ccc(C#CBr)cc1)N1CCOCC1

PAT-GYR-359dbb24-2
0.253

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O=C(CCl)NCc1ccccc1CS(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-34
0.253

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCN1CCOCC1)c1cccnc1

LON-WEI-adc59df6-25
0.252

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCN2CCOCC2)c2cccnc2)cc1

ALP-POS-88a7a97e-47
0.252

View
O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccco1

MAR-TRE-d0525fbf-61
0.250

View
O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

MAR-TRE-6a44bbf2-61
0.250

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CCNC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1OC

MAR-TRE-fd17a9b8-60
0.250

View
O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

AAR-POS-d2a4d1df-29
0.250

View
N#Cc1ccccc1OCCOCCN1CCOCC1

MAR-TRE-a3327163-4
0.250

View
O=C(Nc1cccnc1)N(CCN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-6
0.250

View
O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21)NCc1ccco1

MAR-TRE-d0525fbf-60
0.248

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

MAR-TRE-74c6519b-40
0.248

View
COc1ccc(CN2CCC(C(=O)NCCN3CCOCC3)CC2)c(OC)c1

MAR-TRE-fd17a9b8-36
0.248

View
O=C(Nc1cccc(CN2CCOCC2)c1)C(=O)c1ccncc1

MAK-UNK-987948f6-11
0.247

View
O=C(NCc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

MAR-TRE-fd17a9b8-62
0.247

View
O=C(NC1CC(=O)N(CCN2CCOCC2)C1)c1cncnc1

MAR-TRE-c317dd82-69
0.247

View
O=C(CCl)N1CCN(CCCc2ccccc2)CC1

MAK-UNK-15efde89-1
0.247

View
Fc1cccc(CNCc2ccco2)c1

AAR-POS-0daf6b7e-36
0.247

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

MAR-TRE-fd17a9b8-37
0.247

View
CC(C)CC(C(=O)NCc1ccc(CN2CCOCC2)o1)N1Cc2ccccc2C1=O

MAT-POS-ea426761-62
0.245

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C=C1C(=O)N(c2cccc(CN3CCOCC3)c2)c2cnccc21

MAK-UNK-987948f6-10
0.245

View
O=C(NCCNc1cc(N2CCOCC2)ncn1)c1ccc(Br)o1

MAR-TRE-fd17a9b8-85
0.245

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 13 Aug 2020 16:20:31 +0000