Molecule Details

MAR-TRE-d3c2bf0e-71 View Submission
COC(=O)C(C)n1ccn(C(C)C(=O)OC)c1=[Au+]Cl
Molecular Properties
SMILES:
COC(=O)C(C)n1ccn(C(C)C(=O)OC)c1=[Au+]Cl
MW: 472.05
Fraction sp3: 0.55
HBA: 6
HBD: 0
Rotatable Bonds: 4
TPSA: 62.46
cLogP: 1.53
Covalent Warhead: ✗
Covalent Fragment: ✗

contains_metal

halogen_heteroatom

Halogen-bonded heteroatoms

Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca

Filter9_metal

unacceptable atoms

Ester

Undesirable_Elements_Salts

CCOC(=O)C(C)n1ccn(C(C)C(=O)OCC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-80
0.634

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

MAR-TRE-d3c2bf0e-25
0.605

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COC(=O)C(C(C)C)n1ccn(C(C(=O)OC)C(C)C)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-50
0.558

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COC(=O)CC(C)n1ccn(C(C)CC(=O)OC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-60
0.468

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

MAR-TRE-d3c2bf0e-40
0.422

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CC(C)CC(C(N)=O)n1ccn(C(CC(C)C)C(N)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-74
0.417

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

MAR-TRE-d3c2bf0e-43
0.413

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

MAR-TRE-d3c2bf0e-28
0.396

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COC(=O)Cn1ccn(CC(=O)OC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-65
0.391

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NC(=O)C(CO)n1ccn(C(CO)C(N)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-14
0.391

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CCC(C(=O)O)n1ccn(C(CC)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-22
0.391

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CCCC(C(=O)O)n1ccn(C(CCC)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-26
0.383

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CC(NC(=O)C(C)n1ccn(C)c1=[Au+]Cl)C(=O)O

MAR-TRE-4f39ef4a-59
0.382

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CC(CCCC(C)(C)O)n1ccn(C(C)CCCC(C)(C)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-56
0.373

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O=C(O)C(CCl)n1ccn(C(CCl)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-44
0.370

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CSCC(C(=O)O)n1ccn(C(CSC)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-46
0.367

View
COC(=O)C(Cc1ccc(O)cc1)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-52
0.349

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COC(=O)C(Cc1c[nH]cn1)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-83
0.344

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NC(=O)n1ccn(C(N)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-78
0.341

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CCCC(NC(=O)C(C)n1ccn(C)c1=[Au+]Cl)C(=O)O

MAR-TRE-4f39ef4a-90
0.339

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C=CCC(C(=O)O)n1ccn(C(CC=C)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-45
0.333

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CCC(CCN)n1ccn(C(CC)CCN)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-61
0.327

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Cn1ccn(C(CCCNC(N)=O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-67
0.323

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Cn1ccn(C(CCCNC(=N)N)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-68
0.323

View
CC(NC(=O)C(CO)n1ccn(C)c1=[Au+]Cl)C(=O)O

MAR-TRE-4f39ef4a-61
0.322

View
NC(=O)CC(=O)n1ccn(C(=O)CC(N)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-67
0.319

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

MAR-TRE-d3c2bf0e-58
0.319

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

MAR-TRE-d3c2bf0e-18
0.318

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CC(=O)NCCn1ccn(CCNC(C)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-52
0.314

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CC(C(O)c1ccc(O)cc1)n1ccn(C(C)C(O)c2ccc(O)cc2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-5
0.309

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COC(=O)C(CCCCn1ccn(C)c1=[Au+]Cl)NC(C)=O

MAR-TRE-4f39ef4a-82
0.308

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N#CC(N)C(C#N)n1ccn(C(C#N)C(N)C#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-35
0.306

View
O=C(O)C(C(O)c1ccccc1)n1ccn(C(C(=O)O)C(O)c2ccccc2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-39
0.304

View
Cn1ccn(C(CCS(N)(=O)=O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-86
0.300

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

MAR-TRE-4f39ef4a-9
0.297

View
Cn1cncc1CC(C(=O)O)n1ccn(C(Cc2cncn2C)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-12
0.295

View
CC(=O)NCC(=O)n1ccn(C(=O)CNC(C)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-15
0.294

View
O=C(O)C(CCc1ccccc1)n1ccn(C(CCc2ccccc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-11
0.293

View
Cn1ccn(C(CSCC(N)C(=O)O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-35
0.290

View
Cn1ccn(C(CCS(C)=O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-89
0.288

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Cn1ccn(C(CCCC(=O)O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-78
0.288

View
Cn1ccn(C(C(=O)O)c2ccc(O)cc2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-66
0.288

View
CC(C(O)c1ccc(O)c(O)c1)n1ccn(C(C)C(O)c2ccc(O)c(O)c2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-6
0.288

View
Cn1ccn(C(Cc2ccc(N)cc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-44
0.286

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CC(C)(C)OC(=O)Cn1ccn(CC(=O)OC(C)(C)C)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-73
0.283

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O=C(O)Cn1ccn(CC(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-37
0.283

View
COc1ccc(C(=O)Cn2ccn(CC(=O)c3ccc(OC)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-29
0.281

View
OCC(c1ccccc1)n1ccn(C(CO)c2ccccc2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-33
0.278

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N=C(NCC(=O)O)n1ccn(C(=N)NCC(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-77
0.275

View
Cn1ccn(C(CCS(C)(=N)=O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-62
0.274

View
Cn1ccn(C(Cc2cc(I)c(O)c(I)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-32
0.270

View
Cn1ccn(C(Cc2ccc(O)cc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-40
0.270

View
Cn1ccn(C(Cc2nccs2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-48
0.266

View
Cn1ccn(C(Cc2c[nH]cn2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-54
0.266

View
O=C(O)C1(n2ccn(C3(C(=O)O)CC3)c2=[Au+]Cl)CC1

MAR-TRE-d3c2bf0e-9
0.265

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

MAR-TRE-4f39ef4a-24
0.265

View
N#CCC(C(C#N)C#N)n1ccn(C(CC#N)C(C#N)C#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-30
0.264

View
N#CCC(=O)n1ccn(C(=O)CC#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-81
0.260

View
O=C(O)c1ccc(Cn2ccn(Cc3ccc(C(=O)O)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-59
0.259

View
Cn1ccn(CCCCC(N)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-88
0.258

View
Cn1ccn(C(Cc2cc(O)c(O)cc2O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-11
0.258

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

MAR-TRE-4f39ef4a-21
0.258

View
O=S(=O)(O)Cn1ccn(CS(=O)(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-63
0.255

View
O=C(Cc1ccc(O)cc1)n1ccn(C(=O)Cc2ccc(O)cc2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-8
0.255

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

MAR-TRE-4f39ef4a-69
0.254

View
Cn1ccn(C(Cc2cccc(O)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-10
0.254

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

MAR-TRE-4f39ef4a-13
0.250

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

MAR-TRE-4f39ef4a-30
0.250

View
CC(CO)(CO)n1ccn(C(C)(CO)CO)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-48
0.250

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COC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OC

MAR-TRE-87acfbcc-12
0.250

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Cn1ccn(C(C(=O)O)C(O)c2ccc(O)c(O)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-63
0.250

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CC(C)(CO)n1ccn(C(C)(C)CO)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-38
0.250

View
CCCCS(=N)(=O)CCC(C(=O)O)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-29
0.246

View
COC(=O)C(C)(Cc1ccc(O)cc1)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-55
0.246

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

MAR-TRE-4f39ef4a-14
0.246

View
Cn1ccn(C(C)(CCC(=O)O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-80
0.246

View
OCCCCn1ccn(CCCCO)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-76
0.245

View
CC(NC(CCCNC(=N)n1ccn(C)c1=[Au+]Cl)C(=O)O)C(=O)O

MAR-TRE-4f39ef4a-28
0.243

View
Cn1ccn(CC(=O)NC(CCC(=O)O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-6
0.242

View
COC(=O)[C@H](N)Cc1cc(I)c(O)c(I)c1

MAR-TRE-e86a56b5-79
0.241

View
NCCCCn1ccn(CCCCN)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-82
0.240

View
CC(=O)NC(CCCCn1ccn(C)c1=[Au+]Cl)C(=O)O

MAR-TRE-4f39ef4a-74
0.239

View
COc1ccc2[nH]cc(CC(C(=O)O)n3ccn(C)c3=[Au+]Cl)c2c1

MAR-TRE-4f39ef4a-34
0.237

View
Cn1ccn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-53
0.237

View
COc1ccc(Cn2ccn(Cc3ccc(OC)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-70
0.236

View
O=C(O)C1CCC(n2ccn(C3CCC(C(=O)O)CC3)c2=[Au+]Cl)CC1

MAR-TRE-d3c2bf0e-4
0.236

View
O=C(O)C1(n2ccn(C3(C(=O)O)CCCCC3)c2=[Au+]Cl)CCCCC1

MAR-TRE-d3c2bf0e-20
0.236

View
COc1cc(Cn2ccn(Cc3cc(OC)cc(OC)c3)c2=[Au+]Cl)cc(OC)c1

MAR-TRE-d3c2bf0e-31
0.232

View
Cn1ccn(C(CO)Cc2c[nH]cn2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-76
0.231

View
Cn1ccn(C(=O)CN(CC(=O)O)CC(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-75
0.230

View
Cn1ccn(CC(O)C(O)C(O)C(O)CO)c1=[Au+]Cl

MAR-TRE-4f39ef4a-87
0.230

View
O=C(O)Cc1csc(-n2ccn(-c3nc(CC(=O)O)cs3)c2=[Au+]Cl)n1

MAR-TRE-d3c2bf0e-53
0.230

View
COC(=O)C(Nc1c[nH]nc1CCl)C(C)C

MAR-TRE-423310b6-22
0.230

View
CNC(=O)C(CCCCn1ccn(C)c1=[Au+]Cl)NC(C)=O

MAR-TRE-4f39ef4a-45
0.229

View
Cn1ccn(C(=O)CNCCS(=O)(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-56
0.227

View
CC(=O)OCc1cnc(-n2ccn(C)c2=[Au+]Cl)c(C#N)n1

MAR-TRE-4f39ef4a-84
0.227

View
COC(=O)C(C)NC(=O)C(C)NC(=O)c1cncnc1

MAR-TRE-c317dd82-48
0.226

View
O=C(Cn1ccn(CC(=O)c2ccc(Br)cc2)c1=[Au+]Cl)c1ccc(Br)cc1

MAR-TRE-d3c2bf0e-79
0.224

View
COc1cc(OC)cc(-n2ccn(C)c2=[Au+]Cl)c1

MAR-TRE-4f39ef4a-65
0.224

View
O=C(O)C1CCC(Cn2ccn(CC3CCC(C(=O)O)CC3)c2=[Au+]Cl)CC1

MAR-TRE-d3c2bf0e-42
0.224

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 26 Jul 2020 13:35:36 +0000