4-[2-[[2-(5-butan-2-yl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C141H155F12N13O13 — CID 159131345

IUPAC4-[2-[[2-(5-butan-2-yl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCCC(C)c1ccc(C)c(-c2ccc(C)cc2CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.CCOc1ccc(C(C)C)cc1-c1ccc(C)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.Cc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(C)ccc2-c2nc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H40F3N3O4.C36H40F3N3O3.C35H38F3N3O3.C34H37F3N4O3/c1-6-45-33-12-10-27(23(2)3)18-32(33)31-11-9-24(4)15-28(31)22-42(21-26-14-25(5)16-29(17-26)36(37,38)39)35-40-19-30(20-41-35)46-13-7-8-34(43)44;1-6-25(4)28-11-10-26(5)33(18-28)32-12-9-23(2)15-29(32)22-42(21-27-14-24(3)16-30(17-27)36(37,38)39)35-40-19-31(20-41-35)45-13-7-8-34(43)44;1-22(2)27-10-9-25(5)32(17-27)31-11-8-23(3)14-28(31)21-41(20-26-13-24(4)15-29(16-26)35(36,37)38)34-39-18-30(19-40-34)44-12-6-7-33(42)43;1-21(2)30-11-9-24(5)32(40-30)29-10-8-22(3)14-26(29)20-41(19-25-13-23(4)15-27(16-25)34(35,36)37)33-38-17-28(18-39-33)44-12-6-7-31(42)43/h9-12,14-20,23H,6-8,13,21-22H2,1-5H3,(H,43,44);9-12,14-20,25H,6-8,13,21-22H2,1-5H3,(H,43,44);8-11,13-19,22H,6-7,12,20-21H2,1-5H3,(H,42,43);8-11,13-18,21H,6-7,12,19-20H2,1-5H3,(H,42,43)
InChIKeyKGXYEYDNBWGVPQ-UHFFFAOYSA-N
MW2467.84 g/mol
LogP34.52
Rot. Bonds51

About 4-[2-[[2-(5-butan-2-yl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[2-(5-butan-2-yl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 159131345) has the molecular formula C141H155F12N13O13 and a molecular weight of 2467.84 g/mol. Its IUPAC name is 4-[2-[[2-(5-butan-2-yl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[[2-(5-butan-2-yl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID159131345
Molecular FormulaC141H155F12N13O13
Molecular Weight2467.84 g/mol
Exact Mass2466.17
IUPAC Name4-[2-[[2-(5-butan-2-yl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCCC(C)c1ccc(C)c(-c2ccc(C)cc2CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.CCOc1ccc(C(C)C)cc1-c1ccc(C)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.Cc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(C)ccc2-c2nc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H40F3N3O4.C36H40F3N3O3.C35H38F3N3O3.C34H37F3N4O3/c1-6-45-33-12-10-27(23(2)3)18-32(33)31-11-9-24(4)15-28(31)22-42(21-26-14-25(5)16-29(17-26)36(37,38)39)35-40-19-30(20-41-35)46-13-7-8-34(43)44;1-6-25(4)28-11-10-26(5)33(18-28)32-12-9-23(2)15-29(32)22-42(21-27-14-24(3)16-30(17-27)36(37,38)39)35-40-19-31(20-41-35)45-13-7-8-34(43)44;1-22(2)27-10-9-25(5)32(17-27)31-11-8-23(3)14-28(31)21-41(20-26-13-24(4)15-29(16-26)35(36,37)38)34-39-18-30(19-40-34)44-12-6-7-33(42)43;1-21(2)30-11-9-24(5)32(40-30)29-10-8-22(3)14-26(29)20-41(19-25-13-23(4)15-27(16-25)34(35,36)37)33-38-17-28(18-39-33)44-12-6-7-31(42)43/h9-12,14-20,23H,6-8,13,21-22H2,1-5H3,(H,43,44);9-12,14-20,25H,6-8,13,21-22H2,1-5H3,(H,43,44);8-11,13-19,22H,6-7,12,20-21H2,1-5H3,(H,42,43);8-11,13-18,21H,6-7,12,19-20H2,1-5H3,(H,42,43)
InChIKeyKGXYEYDNBWGVPQ-UHFFFAOYSA-N
XLogP34.52
TPSA324.32 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds51
Heavy Atoms179
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002467.84
LogP ≤ 534.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[[2-(5-butan-2-yl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(5-butan-2-yl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-[[2-(5-butan-2-yl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 159131345) is 4-[2-[[2-(5-butan-2-yl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-[[2-(5-butan-2-yl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-[[2-(5-butan-2-yl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is CCC(C)c1ccc(C)c(-c2ccc(C)cc2CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.CCOc1ccc(C(C)C)cc1-c1ccc(C)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.Cc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(C)ccc2-c2nc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[[2-(5-butan-2-yl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is KGXYEYDNBWGVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N3O4.C36H40F3N3O3.C35H38F3N3O3.C34H37F3N4O3/c1-6-45-33-12-10-27(23(2)3)18-32(33)31-11-9-24(4)15-28(31)22-42(21-26-14-25(5)16-29(17-26)36(37,38)39)35-40-19-30(20-41-35)46-13-7-8-34(43)44;1-6-25(4)28-11-10-26(5)33(18-28)32-12-9-23(2)15-29(32)22-42(21-27-14-24(3)16-30(17-27)36(37,38)39)35-40-19-31(20-41-35)45-13-7-8-34(43)44;1-22(2)27-10-9-25(5)32(17-27)31-11-8-23(3)14-28(31)21-41(20-26-13-24(4)15-29(16-26)35(36,37)38)34-39-18-30(19-40-34)44-12-6-7-33(42)43;1-21(2)30-11-9-24(5)32(40-30)29-10-8-22(3)14-26(29)20-41(19-25-13-23(4)15-27(16-25)34(35,36)37)33-38-17-28(18-39-33)44-12-6-7-31(42)43/h9-12,14-20,23H,6-8,13,21-22H2,1-5H3,(H,43,44);9-12,14-20,25H,6-8,13,21-22H2,1-5H3,(H,43,44);8-11,13-19,22H,6-7,12,20-21H2,1-5H3,(H,42,43);8-11,13-18,21H,6-7,12,19-20H2,1-5H3,(H,42,43).
What are the key properties of 4-[2-[[2-(5-butan-2-yl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-[[2-(5-butan-2-yl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 2467.84 g/mol, XLogP of 34.52, 51 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(5-butan-2-yl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 159131345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).