Molecule Details

MAR-TRE-d3c2bf0e-50 View Submission
COC(=O)C(C(C)C)n1ccn(C(C(=O)OC)C(C)C)c1=[Au+]Cl
Molecular Properties
SMILES:
COC(=O)C(C(C)C)n1ccn(C(C(=O)OC)C(C)C)c1=[Au+]Cl
MW: 528.11
Fraction sp3: 0.67
HBA: 6
HBD: 0
Rotatable Bonds: 6
TPSA: 62.46
cLogP: 2.8
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

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

MAR-TRE-d3c2bf0e-71
0.558

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

MAR-TRE-d3c2bf0e-40
0.523

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

MAR-TRE-d3c2bf0e-60
0.440

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

MAR-TRE-d3c2bf0e-80
0.429

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

MAR-TRE-d3c2bf0e-25
0.422

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

MAR-TRE-d3c2bf0e-74
0.420

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

MAR-TRE-d3c2bf0e-26
0.417

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

MAR-TRE-d3c2bf0e-28
0.400

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

MAR-TRE-d3c2bf0e-14
0.396

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

MAR-TRE-d3c2bf0e-22
0.396

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

MAR-TRE-d3c2bf0e-43
0.388

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

MAR-TRE-d3c2bf0e-39
0.382

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

MAR-TRE-d3c2bf0e-44
0.375

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

MAR-TRE-d3c2bf0e-46
0.373

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

MAR-TRE-d3c2bf0e-65
0.367

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

MAR-TRE-d3c2bf0e-45
0.365

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

MAR-TRE-4f39ef4a-52
0.333

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

MAR-TRE-4f39ef4a-83
0.328

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

MAR-TRE-d3c2bf0e-11
0.322

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

MAR-TRE-d3c2bf0e-78
0.318

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

MAR-TRE-4f39ef4a-59
0.317

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

MAR-TRE-d3c2bf0e-61
0.308

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

MAR-TRE-4f39ef4a-61
0.306

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

MAR-TRE-d3c2bf0e-56
0.304

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

MAR-TRE-4f39ef4a-90
0.303

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

MAR-TRE-d3c2bf0e-12
0.302

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

MAR-TRE-d3c2bf0e-58
0.300

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

MAR-TRE-d3c2bf0e-67
0.300

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

MAR-TRE-d3c2bf0e-18
0.298

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

MAR-TRE-d3c2bf0e-52
0.296

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
0.295

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

MAR-TRE-4f39ef4a-82
0.294

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

MAR-TRE-4f39ef4a-63
0.294

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

MAR-TRE-d3c2bf0e-5
0.293

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

MAR-TRE-d3c2bf0e-37
0.292

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

MAR-TRE-d3c2bf0e-73
0.291

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

MAR-TRE-d3c2bf0e-35
0.288

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

MAR-TRE-d3c2bf0e-29
0.288

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

MAR-TRE-4f39ef4a-67
0.288

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

MAR-TRE-4f39ef4a-68
0.288

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

MAR-TRE-4f39ef4a-9
0.286

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

MAR-TRE-4f39ef4a-86
0.286

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

MAR-TRE-d3c2bf0e-15
0.278

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

MAR-TRE-4f39ef4a-35
0.277

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

MAR-TRE-4f39ef4a-89
0.274

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

MAR-TRE-4f39ef4a-78
0.274

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

MAR-TRE-4f39ef4a-66
0.274

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

MAR-TRE-4f39ef4a-44
0.273

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

MAR-TRE-4f39ef4a-88
0.266

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

MAR-TRE-d3c2bf0e-33
0.263

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

MAR-TRE-4f39ef4a-62
0.262

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

MAR-TRE-d3c2bf0e-38
0.260

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

MAR-TRE-d3c2bf0e-77
0.259

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

MAR-TRE-4f39ef4a-32
0.258

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

MAR-TRE-4f39ef4a-40
0.258

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

MAR-TRE-4f39ef4a-14
0.254

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

MAR-TRE-4f39ef4a-54
0.254

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

MAR-TRE-4f39ef4a-48
0.254

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

MAR-TRE-4f39ef4a-24
0.254

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

MAR-TRE-d3c2bf0e-9
0.250

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

MAR-TRE-d3c2bf0e-30
0.250

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

MAR-TRE-4f39ef4a-11
0.246

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

MAR-TRE-4f39ef4a-21
0.246

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

MAR-TRE-d3c2bf0e-59
0.246

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

MAR-TRE-d3c2bf0e-81
0.245

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

MAR-TRE-4f39ef4a-10
0.243

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

MAR-TRE-4f39ef4a-69
0.242

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

MAR-TRE-d3c2bf0e-8
0.241

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

MAR-TRE-d3c2bf0e-63
0.240

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

MAR-TRE-4f39ef4a-13
0.239

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

MAR-TRE-4f39ef4a-30
0.239

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

MAR-TRE-423310b6-22
0.238

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

MAR-TRE-87acfbcc-12
0.237

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

MAR-TRE-4f39ef4a-29
0.236

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

MAR-TRE-4f39ef4a-55
0.236

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

MAR-TRE-d3c2bf0e-48
0.235

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

MAR-TRE-4f39ef4a-56
0.235

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

MAR-TRE-4f39ef4a-80
0.234

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

MAR-TRE-d3c2bf0e-79
0.233

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

MAR-TRE-4f39ef4a-6
0.232

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

MAR-TRE-d3c2bf0e-76
0.231

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

MAR-TRE-4f39ef4a-34
0.229

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

MAR-TRE-4f39ef4a-74
0.229

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

MAR-TRE-e86a56b5-79
0.228

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

MAR-TRE-d3c2bf0e-82
0.226

View
COc1cc(OC)nc(-n2ccn(C)c2=[Au+]Cl)n1

MAR-TRE-4f39ef4a-73
0.226

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

MAR-TRE-4f39ef4a-53
0.226

View
Cl[Au+]=c1n(CCN2CCOCC2)ccn1CCN1CCOCC1

MAR-TRE-d3c2bf0e-47
0.224

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

MAR-TRE-d3c2bf0e-70
0.224

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

MAR-TRE-d3c2bf0e-4
0.224

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

MAR-TRE-d3c2bf0e-20
0.224

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

MAR-TRE-4f39ef4a-76
0.221

View
COC(=O)C(C)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-8
0.221

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

MAR-TRE-e82e6c98-77
0.221

View
Cl[Au+]=c1n(CCN2CCNCC2)ccn1CCN1CCNCC1

MAR-TRE-d3c2bf0e-21
0.220

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

MAR-TRE-d3c2bf0e-31
0.220

View
Nc1ccc(CCn2ccn(CCc3ccc(N)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-75
0.220

View
N#CCn1ccn(CC#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-72
0.220

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

MAR-TRE-4f39ef4a-45
0.219

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

MAR-TRE-4f39ef4a-75
0.219

View

Discussion:

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