2-[1-[(2-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;3-[[3,5-dimethyl-4-[methyl-[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide;N-[2-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;N-[4-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one

C198H199N21O18 — CID 161029146

About 2-[1-[(2-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;3-[[3,5-dimethyl-4-[methyl-[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide;N-[2-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;N-[4-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one

2-[1-[(2-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;3-[[3,5-dimethyl-4-[methyl-[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide;N-[2-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;N-[4-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one (PubChem CID 161029146) has the molecular formula C198H199N21O18 and a molecular weight of 3160.90 g/mol. Its IUPAC name is 2-[1-[(2-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;3-[[3,5-dimethyl-4-[methyl-[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide;N-[2-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;N-[4-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 2-[1-[(2-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;3-[[3,5-dimethyl-4-[methyl-[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide;N-[2-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;N-[4-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one
• PubChem CID: 161029146
• Molecular Formula: C198H199N21O18
• Molecular Weight: 3160.90 g/mol
• Exact Mass: 3158.53
• IUPAC Name: 2-[1-[(2-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;3-[[3,5-dimethyl-4-[methyl-[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide;N-[2-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;N-[4-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one
• SMILES: CC(=O)Cc1cccc(Cn2nc(C)c(CC(=O)c3ccc(COc4ccccc4)cc3)c2C)c1.CC(=O)Nc1ccc(Cn2nc(C)c(CC(=O)c3ccc(COc4ccccc4)cc3)c2C)cc1.CC(=O)Nc1ccccc1Cn1nc(C)c(CC(=O)c2ccc(COc3ccccc3)cc2)c1C.CNC(=O)c1cccc(Cn2nc(C)c(N(C)C(=O)c3ccc(COc4ccccc4)cc3)c2C)c1.Cc1nn(Cc2ccc(N)cc2)c(C)c1CC(=O)c1ccc(COc2ccccc2)cc1.Cc1nn(Cc2cccc(N)c2)c(C)c1CC(=O)c1ccc(COc2ccccc2)cc1.Cc1nn(Cc2ccccc2N)c(C)c1CC(=O)c1ccc(COc2ccccc2)cc1
• InChI: InChI=1S/C30H30N2O3.C29H30N4O3.2C29H29N3O3.3C27H27N3O2/c1-21(33)16-25-8-7-9-26(17-25)19-32-23(3)29(22(2)31-32)18-30(34)27-14-12-24(13-15-27)20-35-28-10-5-4-6-11-28;1-20-27(21(2)33(31-20)18-23-9-8-10-25(17-23)28(34)30-3)32(4)29(35)24-15-13-22(14-16-24)19-36-26-11-6-5-7-12-26;1-20-27(21(2)32(31-20)18-25-9-7-8-12-28(25)30-22(3)33)17-29(34)24-15-13-23(14-16-24)19-35-26-10-5-4-6-11-26;1-20-28(21(2)32(31-20)18-23-11-15-26(16-12-23)30-22(3)33)17-29(34)25-13-9-24(10-14-25)19-35-27-7-5-4-6-8-27;1-19-26(20(2)30(29-19)17-22-7-6-8-24(28)15-22)16-27(31)23-13-11-21(12-14-23)18-32-25-9-4-3-5-10-25;1-19-25(20(2)30(29-19)17-23-8-6-7-11-26(23)28)16-27(31)22-14-12-21(13-15-22)18-32-24-9-4-3-5-10-24;1-19-26(20(2)30(29-19)17-21-10-14-24(28)15-11-21)16-27(31)23-12-8-22(9-13-23)18-32-25-6-4-3-5-7-25/h4-15,17H,16,18-20H2,1-3H3;5-17H,18-19H2,1-4H3,(H,30,34);2*4-16H,17-19H2,1-3H3,(H,30,33);3*3-15H,16-18,28H2,1-2H3
• InChIKey: TZJJEHNHIVOMES-UHFFFAOYSA-N
• XLogP: 36.87
• TPSA: 494.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 60
• Heavy Atoms: 237
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3160.90
LogP ≤ 5	36.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;3-[[3,5-dimethyl-4-[methyl-[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide;N-[2-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;N-[4-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one?

The IUPAC name of 2-[1-[(2-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;3-[[3,5-dimethyl-4-[methyl-[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide;N-[2-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;N-[4-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one (CID 161029146) is 2-[1-[(2-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;3-[[3,5-dimethyl-4-[methyl-[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide;N-[2-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;N-[4-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one.

What is the SMILES notation for 2-[1-[(2-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;3-[[3,5-dimethyl-4-[methyl-[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide;N-[2-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;N-[4-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one?

The canonical SMILES for 2-[1-[(2-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;3-[[3,5-dimethyl-4-[methyl-[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide;N-[2-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;N-[4-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one is CC(=O)Cc1cccc(Cn2nc(C)c(CC(=O)c3ccc(COc4ccccc4)cc3)c2C)c1.CC(=O)Nc1ccc(Cn2nc(C)c(CC(=O)c3ccc(COc4ccccc4)cc3)c2C)cc1.CC(=O)Nc1ccccc1Cn1nc(C)c(CC(=O)c2ccc(COc3ccccc3)cc2)c1C.CNC(=O)c1cccc(Cn2nc(C)c(N(C)C(=O)c3ccc(COc4ccccc4)cc3)c2C)c1.Cc1nn(Cc2ccc(N)cc2)c(C)c1CC(=O)c1ccc(COc2ccccc2)cc1.Cc1nn(Cc2cccc(N)c2)c(C)c1CC(=O)c1ccc(COc2ccccc2)cc1.Cc1nn(Cc2ccccc2N)c(C)c1CC(=O)c1ccc(COc2ccccc2)cc1.

What is the InChIKey of 2-[1-[(2-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;3-[[3,5-dimethyl-4-[methyl-[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide;N-[2-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;N-[4-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one?

The InChIKey is TZJJEHNHIVOMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3.C29H30N4O3.2C29H29N3O3.3C27H27N3O2/c1-21(33)16-25-8-7-9-26(17-25)19-32-23(3)29(22(2)31-32)18-30(34)27-14-12-24(13-15-27)20-35-28-10-5-4-6-11-28;1-20-27(21(2)33(31-20)18-23-9-8-10-25(17-23)28(34)30-3)32(4)29(35)24-15-13-22(14-16-24)19-36-26-11-6-5-7-12-26;1-20-27(21(2)32(31-20)18-25-9-7-8-12-28(25)30-22(3)33)17-29(34)24-15-13-23(14-16-24)19-35-26-10-5-4-6-11-26;1-20-28(21(2)32(31-20)18-23-11-15-26(16-12-23)30-22(3)33)17-29(34)25-13-9-24(10-14-25)19-35-27-7-5-4-6-8-27;1-19-26(20(2)30(29-19)17-22-7-6-8-24(28)15-22)16-27(31)23-13-11-21(12-14-23)18-32-25-9-4-3-5-10-25;1-19-25(20(2)30(29-19)17-23-8-6-7-11-26(23)28)16-27(31)22-14-12-21(13-15-22)18-32-24-9-4-3-5-10-24;1-19-26(20(2)30(29-19)17-21-10-14-24(28)15-11-21)16-27(31)23-12-8-22(9-13-23)18-32-25-6-4-3-5-7-25/h4-15,17H,16,18-20H2,1-3H3;5-17H,18-19H2,1-4H3,(H,30,34);2*4-16H,17-19H2,1-3H3,(H,30,33);3*3-15H,16-18,28H2,1-2H3.

What are the key properties of 2-[1-[(2-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;3-[[3,5-dimethyl-4-[methyl-[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide;N-[2-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;N-[4-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one?

2-[1-[(2-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;3-[[3,5-dimethyl-4-[methyl-[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide;N-[2-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;N-[4-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one has a molecular weight of 3160.90 g/mol, XLogP of 36.87, 60 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;3-[[3,5-dimethyl-4-[methyl-[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide;N-[2-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;N-[4-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one is sourced from PubChem (CID 161029146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).