Molecule Details

MAR-TRE-d3c2bf0e-46 View Submission
CSCC(C(=O)O)n1ccn(C(CSC)C(=O)O)c1=[Au+]Cl
Molecular Properties
SMILES:
CSCC(C(=O)O)n1ccn(C(CSC)C(=O)O)c1=[Au+]Cl
MW: 535.99
Fraction sp3: 0.55
HBA: 6
HBD: 2
Rotatable Bonds: 8
TPSA: 84.46
cLogP: 2.04
Covalent Warhead: ✗
Covalent Fragment: ✗

contains_metal

halogen_heteroatom

Halogen-bonded heteroatoms

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

Filter9_metal

too many COOH groups (>1)

unacceptable atoms

Undesirable_Elements_Salts

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

MAR-TRE-d3c2bf0e-22
0.634

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

MAR-TRE-d3c2bf0e-26
0.619

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

MAR-TRE-d3c2bf0e-44
0.610

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

MAR-TRE-d3c2bf0e-28
0.591

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

MAR-TRE-d3c2bf0e-45
0.543

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

MAR-TRE-d3c2bf0e-11
0.500

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

MAR-TRE-d3c2bf0e-14
0.489

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

MAR-TRE-4f39ef4a-35
0.482

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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
0.479

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

MAR-TRE-d3c2bf0e-12
0.464

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

MAR-TRE-d3c2bf0e-40
0.457

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

MAR-TRE-d3c2bf0e-25
0.455

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

MAR-TRE-d3c2bf0e-43
0.447

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

MAR-TRE-4f39ef4a-89
0.436

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

MAR-TRE-4f39ef4a-78
0.411

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

MAR-TRE-4f39ef4a-40
0.407

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

MAR-TRE-4f39ef4a-44
0.400

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

MAR-TRE-4f39ef4a-86
0.397

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

MAR-TRE-4f39ef4a-67
0.393

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

MAR-TRE-4f39ef4a-24
0.391

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

MAR-TRE-4f39ef4a-62
0.390

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

MAR-TRE-4f39ef4a-21
0.387

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

MAR-TRE-4f39ef4a-32
0.383

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

MAR-TRE-d3c2bf0e-39
0.382

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

MAR-TRE-4f39ef4a-10
0.381

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

MAR-TRE-4f39ef4a-54
0.377

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

MAR-TRE-4f39ef4a-48
0.377

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

MAR-TRE-4f39ef4a-30
0.375

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

MAR-TRE-4f39ef4a-13
0.375

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

MAR-TRE-4f39ef4a-61
0.373

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

MAR-TRE-d3c2bf0e-80
0.373

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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
0.373

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

MAR-TRE-4f39ef4a-68
0.371

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

MAR-TRE-d3c2bf0e-71
0.367

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

MAR-TRE-4f39ef4a-11
0.365

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

MAR-TRE-d3c2bf0e-60
0.358

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

MAR-TRE-4f39ef4a-29
0.348

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

MAR-TRE-4f39ef4a-66
0.339

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

MAR-TRE-4f39ef4a-63
0.333

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Cn1ccn(C(Cc2c[nH]c3ccccc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-5
0.333

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

MAR-TRE-d3c2bf0e-33
0.333

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

MAR-TRE-d3c2bf0e-18
0.326

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Cn1ccn(C(Cc2c[nH]c3cc(F)ccc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-50
0.324

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Cn1ccn(C(Cc2c[nH]c3ccc(Br)cc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-51
0.324

View
Cn1ccn(C(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-31
0.320

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Cc1ccc2[nH]cc(CC(C(=O)O)n3ccn(C)c3=[Au+]Cl)c2c1

MAR-TRE-4f39ef4a-57
0.320

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

MAR-TRE-d3c2bf0e-37
0.319

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

MAR-TRE-4f39ef4a-59
0.317

View
Cn1ccn(C(Cc2c[nH]c3ccc(F)cc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-26
0.316

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

MAR-TRE-d3c2bf0e-59
0.315

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

MAR-TRE-d3c2bf0e-65
0.314

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

MAR-TRE-4f39ef4a-52
0.313

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

MAR-TRE-d3c2bf0e-61
0.308

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

MAR-TRE-4f39ef4a-34
0.308

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

MAR-TRE-4f39ef4a-88
0.306

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

MAR-TRE-d3c2bf0e-56
0.304

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

MAR-TRE-4f39ef4a-90
0.303

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

MAR-TRE-d3c2bf0e-58
0.300

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

MAR-TRE-d3c2bf0e-5
0.293

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

MAR-TRE-d3c2bf0e-73
0.291

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

MAR-TRE-4f39ef4a-83
0.290

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

MAR-TRE-d3c2bf0e-78
0.289

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

MAR-TRE-4f39ef4a-6
0.288

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

MAR-TRE-d3c2bf0e-8
0.286

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

MAR-TRE-4f39ef4a-74
0.284

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

MAR-TRE-d3c2bf0e-77
0.283

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

MAR-TRE-4f39ef4a-69
0.281

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Cn1ccn(CCc2ccc(O)c(O)c2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-23
0.281

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OCCCCn1ccn(CCCCO)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-76
0.280

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

MAR-TRE-d3c2bf0e-15
0.278

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

MAR-TRE-4f39ef4a-15
0.276

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

MAR-TRE-d3c2bf0e-67
0.275

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

MAR-TRE-d3c2bf0e-9
0.275

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

MAR-TRE-d3c2bf0e-30
0.273

View
Cn1ccn(-c2nc(C(=O)O)n[nH]2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-71
0.270

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

MAR-TRE-4f39ef4a-9
0.269

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

MAR-TRE-d3c2bf0e-81
0.269

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

MAR-TRE-d3c2bf0e-4
0.268

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

MAR-TRE-4f39ef4a-25
0.267

View
Oc1ccc(CCn2ccn(CCc3ccc(O)c(O)c3)c2=[Au+]Cl)cc1O

MAR-TRE-d3c2bf0e-3
0.267

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

MAR-TRE-d3c2bf0e-29
0.267

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

MAR-TRE-4f39ef4a-53
0.267

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

MAR-TRE-d3c2bf0e-63
0.265

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

MAR-TRE-d3c2bf0e-35
0.264

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CSCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-15
0.262

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

MAR-TRE-d3c2bf0e-38
0.260

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

MAR-TRE-d3c2bf0e-48
0.260

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

MAR-TRE-4f39ef4a-75
0.258

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

MAR-TRE-d3c2bf0e-79
0.254

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

MAR-TRE-d3c2bf0e-42
0.254

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

MAR-TRE-4f39ef4a-80
0.254

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

MAR-TRE-4f39ef4a-14
0.254

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

MAR-TRE-4f39ef4a-22
0.250

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

MAR-TRE-4f39ef4a-18
0.247

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Cn1ccn(-c2ccc(CCCC(=O)O)cc2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-27
0.246

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

MAR-TRE-4f39ef4a-41
0.246

View
Cn1ccn(CCc2cc(O)c(O)cc2O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-12
0.246

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

MAR-TRE-d3c2bf0e-20
0.246

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Discussion:

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