3-[2-(4-methoxybutoxy)ethyl]-5-methyl-1,2-oxazole;3-[3-(4-methoxybutoxy)propyl]-5-methyl-1,2-oxazole;3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-methyl-1,2-oxazole;3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methyl-1,2-oxazole;3-[5-(2-methoxyethoxy)pentyl]-5-methyl-1,2-oxazole;3-[3-(2-methoxyethoxy)propoxymethyl]-5-methyl-1,2-oxazole;3-(6-methoxyhexoxymethyl)-5-methyl-1,2-oxazole;3-[2-(5-methoxypentoxy)ethyl]-5-methyl-1,2-oxazole;3-(5-methoxypentoxymethyl)-5-methyl-1,2-oxazole;3-[4-(3-methoxypropoxy)butyl]-5-methyl-1,2-oxazole;3-[2-(3-methoxypropoxy)ethoxymethyl]-5-methyl-1,2-oxazole

C125H217N11O37 — CID 159734397

IUPAC3-[2-(4-methoxybutoxy)ethyl]-5-methyl-1,2-oxazole;3-[3-(4-methoxybutoxy)propyl]-5-methyl-1,2-oxazole;3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-methyl-1,2-oxazole;3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methyl-1,2-oxazole;3-[5-(2-methoxyethoxy)pentyl]-5-methyl-1,2-oxazole;3-[3-(2-methoxyethoxy)propoxymethyl]-5-methyl-1,2-oxazole;3-(6-methoxyhexoxymethyl)-5-methyl-1,2-oxazole;3-[2-(5-methoxypentoxy)ethyl]-5-methyl-1,2-oxazole;3-(5-methoxypentoxymethyl)-5-methyl-1,2-oxazole;3-[4-(3-methoxypropoxy)butyl]-5-methyl-1,2-oxazole;3-[2-(3-methoxypropoxy)ethoxymethyl]-5-methyl-1,2-oxazole
SMILESCOCCCCCCOCc1cc(C)on1.COCCCCCOCCc1cc(C)on1.COCCCCCOCc1cc(C)on1.COCCCCOCCCc1cc(C)on1.COCCCCOCCc1cc(C)on1.COCCCOCCCCc1cc(C)on1.COCCCOCCOCc1cc(C)on1.COCCOCCCCCc1cc(C)on1.COCCOCCCOCc1cc(C)on1.COCCOCCOCCc1cc(C)on1.COCCOCCOCc1cc(C)on1
InChIInChI=1S/5C12H21NO3.3C11H19NO4.2C11H19NO3.C10H17NO4/c1-11-10-12(13-16-11)6-5-9-15-8-4-3-7-14-2;1-11-10-12(13-16-11)6-3-4-8-15-9-5-7-14-2;1-11-10-12(13-16-11)6-9-15-8-5-3-4-7-14-2;1-11-10-12(13-16-11)6-4-3-5-7-15-9-8-14-2;1-11-9-12(13-16-11)10-15-8-6-4-3-5-7-14-2;1-10-9-11(12-16-10)3-4-14-7-8-15-6-5-13-2;1-10-8-11(12-16-10)9-15-5-3-4-14-7-6-13-2;1-10-8-11(12-16-10)9-15-7-6-14-5-3-4-13-2;1-10-9-11(12-15-10)5-8-14-7-4-3-6-13-2;1-10-8-11(12-15-10)9-14-7-5-3-4-6-13-2;1-9-7-10(11-15-9)8-14-6-5-13-4-3-12-2/h4*10H,3-9H2,1-2H3;9H,3-8,10H2,1-2H3;9H,3-8H2,1-2H3;2*8H,3-7,9H2,1-2H3;9H,3-8H2,1-2H3;8H,3-7,9H2,1-2H3;7H,3-6,8H2,1-2H3
InChIKeyNBQOXYZZRCQCDE-UHFFFAOYSA-N
MW2466.15 g/mol
LogP21.90
Rot. Bonds96

About 3-[2-(4-methoxybutoxy)ethyl]-5-methyl-1,2-oxazole;3-[3-(4-methoxybutoxy)propyl]-5-methyl-1,2-oxazole;3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-methyl-1,2-oxazole;3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methyl-1,2-oxazole;3-[5-(2-methoxyethoxy)pentyl]-5-methyl-1,2-oxazole;3-[3-(2-methoxyethoxy)propoxymethyl]-5-methyl-1,2-oxazole;3-(6-methoxyhexoxymethyl)-5-methyl-1,2-oxazole;3-[2-(5-methoxypentoxy)ethyl]-5-methyl-1,2-oxazole;3-(5-methoxypentoxymethyl)-5-methyl-1,2-oxazole;3-[4-(3-methoxypropoxy)butyl]-5-methyl-1,2-oxazole;3-[2-(3-methoxypropoxy)ethoxymethyl]-5-methyl-1,2-oxazole

3-[2-(4-methoxybutoxy)ethyl]-5-methyl-1,2-oxazole;3-[3-(4-methoxybutoxy)propyl]-5-methyl-1,2-oxazole;3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-methyl-1,2-oxazole;3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methyl-1,2-oxazole;3-[5-(2-methoxyethoxy)pentyl]-5-methyl-1,2-oxazole;3-[3-(2-methoxyethoxy)propoxymethyl]-5-methyl-1,2-oxazole;3-(6-methoxyhexoxymethyl)-5-methyl-1,2-oxazole;3-[2-(5-methoxypentoxy)ethyl]-5-methyl-1,2-oxazole;3-(5-methoxypentoxymethyl)-5-methyl-1,2-oxazole;3-[4-(3-methoxypropoxy)butyl]-5-methyl-1,2-oxazole;3-[2-(3-methoxypropoxy)ethoxymethyl]-5-methyl-1,2-oxazole (PubChem CID 159734397) has the molecular formula C125H217N11O37 and a molecular weight of 2466.15 g/mol. Its IUPAC name is 3-[2-(4-methoxybutoxy)ethyl]-5-methyl-1,2-oxazole;3-[3-(4-methoxybutoxy)propyl]-5-methyl-1,2-oxazole;3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-methyl-1,2-oxazole;3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methyl-1,2-oxazole;3-[5-(2-methoxyethoxy)pentyl]-5-methyl-1,2-oxazole;3-[3-(2-methoxyethoxy)propoxymethyl]-5-methyl-1,2-oxazole;3-(6-methoxyhexoxymethyl)-5-methyl-1,2-oxazole;3-[2-(5-methoxypentoxy)ethyl]-5-methyl-1,2-oxazole;3-(5-methoxypentoxymethyl)-5-methyl-1,2-oxazole;3-[4-(3-methoxypropoxy)butyl]-5-methyl-1,2-oxazole;3-[2-(3-methoxypropoxy)ethoxymethyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[2-(4-methoxybutoxy)ethyl]-5-methyl-1,2-oxazole;3-[3-(4-methoxybutoxy)propyl]-5-methyl-1,2-oxazole;3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-methyl-1,2-oxazole;3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methyl-1,2-oxazole;3-[5-(2-methoxyethoxy)pentyl]-5-methyl-1,2-oxazole;3-[3-(2-methoxyethoxy)propoxymethyl]-5-methyl-1,2-oxazole;3-(6-methoxyhexoxymethyl)-5-methyl-1,2-oxazole;3-[2-(5-methoxypentoxy)ethyl]-5-methyl-1,2-oxazole;3-(5-methoxypentoxymethyl)-5-methyl-1,2-oxazole;3-[4-(3-methoxypropoxy)butyl]-5-methyl-1,2-oxazole;3-[2-(3-methoxypropoxy)ethoxymethyl]-5-methyl-1,2-oxazole
PubChem CID159734397
Molecular FormulaC125H217N11O37
Molecular Weight2466.15 g/mol
Exact Mass2464.54
IUPAC Name3-[2-(4-methoxybutoxy)ethyl]-5-methyl-1,2-oxazole;3-[3-(4-methoxybutoxy)propyl]-5-methyl-1,2-oxazole;3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-methyl-1,2-oxazole;3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methyl-1,2-oxazole;3-[5-(2-methoxyethoxy)pentyl]-5-methyl-1,2-oxazole;3-[3-(2-methoxyethoxy)propoxymethyl]-5-methyl-1,2-oxazole;3-(6-methoxyhexoxymethyl)-5-methyl-1,2-oxazole;3-[2-(5-methoxypentoxy)ethyl]-5-methyl-1,2-oxazole;3-(5-methoxypentoxymethyl)-5-methyl-1,2-oxazole;3-[4-(3-methoxypropoxy)butyl]-5-methyl-1,2-oxazole;3-[2-(3-methoxypropoxy)ethoxymethyl]-5-methyl-1,2-oxazole
SMILESCOCCCCCCOCc1cc(C)on1.COCCCCCOCCc1cc(C)on1.COCCCCCOCc1cc(C)on1.COCCCCOCCCc1cc(C)on1.COCCCCOCCc1cc(C)on1.COCCCOCCCCc1cc(C)on1.COCCCOCCOCc1cc(C)on1.COCCOCCCCCc1cc(C)on1.COCCOCCCOCc1cc(C)on1.COCCOCCOCCc1cc(C)on1.COCCOCCOCc1cc(C)on1
InChIInChI=1S/5C12H21NO3.3C11H19NO4.2C11H19NO3.C10H17NO4/c1-11-10-12(13-16-11)6-5-9-15-8-4-3-7-14-2;1-11-10-12(13-16-11)6-3-4-8-15-9-5-7-14-2;1-11-10-12(13-16-11)6-9-15-8-5-3-4-7-14-2;1-11-10-12(13-16-11)6-4-3-5-7-15-9-8-14-2;1-11-9-12(13-16-11)10-15-8-6-4-3-5-7-14-2;1-10-9-11(12-16-10)3-4-14-7-8-15-6-5-13-2;1-10-8-11(12-16-10)9-15-5-3-4-14-7-6-13-2;1-10-8-11(12-16-10)9-15-7-6-14-5-3-4-13-2;1-10-9-11(12-15-10)5-8-14-7-4-3-6-13-2;1-10-8-11(12-15-10)9-14-7-5-3-4-6-13-2;1-9-7-10(11-15-9)8-14-6-5-13-4-3-12-2/h4*10H,3-9H2,1-2H3;9H,3-8,10H2,1-2H3;9H,3-8H2,1-2H3;2*8H,3-7,9H2,1-2H3;9H,3-8H2,1-2H3;8H,3-7,9H2,1-2H3;7H,3-6,8H2,1-2H3
InChIKeyNBQOXYZZRCQCDE-UHFFFAOYSA-N
XLogP21.90
TPSA526.31 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds96
Heavy Atoms173
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002466.15
LogP ≤ 521.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

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

Analyze 3-[2-(4-methoxybutoxy)ethyl]-5-methyl-1,2-oxazole;3-[3-(4-methoxybutoxy)propyl]-5-methyl-1,2-oxazole;3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-methyl-1,2-oxazole;3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methyl-1,2-oxazole;3-[5-(2-methoxyethoxy)pentyl]-5-methyl-1,2-oxazole;3-[3-(2-methoxyethoxy)propoxymethyl]-5-methyl-1,2-oxazole;3-(6-methoxyhexoxymethyl)-5-methyl-1,2-oxazole;3-[2-(5-methoxypentoxy)ethyl]-5-methyl-1,2-oxazole;3-(5-methoxypentoxymethyl)-5-methyl-1,2-oxazole;3-[4-(3-methoxypropoxy)butyl]-5-methyl-1,2-oxazole;3-[2-(3-methoxypropoxy)ethoxymethyl]-5-methyl-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxybutoxy)ethyl]-5-methyl-1,2-oxazole;3-[3-(4-methoxybutoxy)propyl]-5-methyl-1,2-oxazole;3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-methyl-1,2-oxazole;3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methyl-1,2-oxazole;3-[5-(2-methoxyethoxy)pentyl]-5-methyl-1,2-oxazole;3-[3-(2-methoxyethoxy)propoxymethyl]-5-methyl-1,2-oxazole;3-(6-methoxyhexoxymethyl)-5-methyl-1,2-oxazole;3-[2-(5-methoxypentoxy)ethyl]-5-methyl-1,2-oxazole;3-(5-methoxypentoxymethyl)-5-methyl-1,2-oxazole;3-[4-(3-methoxypropoxy)butyl]-5-methyl-1,2-oxazole;3-[2-(3-methoxypropoxy)ethoxymethyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[2-(4-methoxybutoxy)ethyl]-5-methyl-1,2-oxazole;3-[3-(4-methoxybutoxy)propyl]-5-methyl-1,2-oxazole;3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-methyl-1,2-oxazole;3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methyl-1,2-oxazole;3-[5-(2-methoxyethoxy)pentyl]-5-methyl-1,2-oxazole;3-[3-(2-methoxyethoxy)propoxymethyl]-5-methyl-1,2-oxazole;3-(6-methoxyhexoxymethyl)-5-methyl-1,2-oxazole;3-[2-(5-methoxypentoxy)ethyl]-5-methyl-1,2-oxazole;3-(5-methoxypentoxymethyl)-5-methyl-1,2-oxazole;3-[4-(3-methoxypropoxy)butyl]-5-methyl-1,2-oxazole;3-[2-(3-methoxypropoxy)ethoxymethyl]-5-methyl-1,2-oxazole (CID 159734397) is 3-[2-(4-methoxybutoxy)ethyl]-5-methyl-1,2-oxazole;3-[3-(4-methoxybutoxy)propyl]-5-methyl-1,2-oxazole;3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-methyl-1,2-oxazole;3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methyl-1,2-oxazole;3-[5-(2-methoxyethoxy)pentyl]-5-methyl-1,2-oxazole;3-[3-(2-methoxyethoxy)propoxymethyl]-5-methyl-1,2-oxazole;3-(6-methoxyhexoxymethyl)-5-methyl-1,2-oxazole;3-[2-(5-methoxypentoxy)ethyl]-5-methyl-1,2-oxazole;3-(5-methoxypentoxymethyl)-5-methyl-1,2-oxazole;3-[4-(3-methoxypropoxy)butyl]-5-methyl-1,2-oxazole;3-[2-(3-methoxypropoxy)ethoxymethyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[2-(4-methoxybutoxy)ethyl]-5-methyl-1,2-oxazole;3-[3-(4-methoxybutoxy)propyl]-5-methyl-1,2-oxazole;3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-methyl-1,2-oxazole;3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methyl-1,2-oxazole;3-[5-(2-methoxyethoxy)pentyl]-5-methyl-1,2-oxazole;3-[3-(2-methoxyethoxy)propoxymethyl]-5-methyl-1,2-oxazole;3-(6-methoxyhexoxymethyl)-5-methyl-1,2-oxazole;3-[2-(5-methoxypentoxy)ethyl]-5-methyl-1,2-oxazole;3-(5-methoxypentoxymethyl)-5-methyl-1,2-oxazole;3-[4-(3-methoxypropoxy)butyl]-5-methyl-1,2-oxazole;3-[2-(3-methoxypropoxy)ethoxymethyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[2-(4-methoxybutoxy)ethyl]-5-methyl-1,2-oxazole;3-[3-(4-methoxybutoxy)propyl]-5-methyl-1,2-oxazole;3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-methyl-1,2-oxazole;3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methyl-1,2-oxazole;3-[5-(2-methoxyethoxy)pentyl]-5-methyl-1,2-oxazole;3-[3-(2-methoxyethoxy)propoxymethyl]-5-methyl-1,2-oxazole;3-(6-methoxyhexoxymethyl)-5-methyl-1,2-oxazole;3-[2-(5-methoxypentoxy)ethyl]-5-methyl-1,2-oxazole;3-(5-methoxypentoxymethyl)-5-methyl-1,2-oxazole;3-[4-(3-methoxypropoxy)butyl]-5-methyl-1,2-oxazole;3-[2-(3-methoxypropoxy)ethoxymethyl]-5-methyl-1,2-oxazole is COCCCCCCOCc1cc(C)on1.COCCCCCOCCc1cc(C)on1.COCCCCCOCc1cc(C)on1.COCCCCOCCCc1cc(C)on1.COCCCCOCCc1cc(C)on1.COCCCOCCCCc1cc(C)on1.COCCCOCCOCc1cc(C)on1.COCCOCCCCCc1cc(C)on1.COCCOCCCOCc1cc(C)on1.COCCOCCOCCc1cc(C)on1.COCCOCCOCc1cc(C)on1.
What is the InChIKey of 3-[2-(4-methoxybutoxy)ethyl]-5-methyl-1,2-oxazole;3-[3-(4-methoxybutoxy)propyl]-5-methyl-1,2-oxazole;3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-methyl-1,2-oxazole;3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methyl-1,2-oxazole;3-[5-(2-methoxyethoxy)pentyl]-5-methyl-1,2-oxazole;3-[3-(2-methoxyethoxy)propoxymethyl]-5-methyl-1,2-oxazole;3-(6-methoxyhexoxymethyl)-5-methyl-1,2-oxazole;3-[2-(5-methoxypentoxy)ethyl]-5-methyl-1,2-oxazole;3-(5-methoxypentoxymethyl)-5-methyl-1,2-oxazole;3-[4-(3-methoxypropoxy)butyl]-5-methyl-1,2-oxazole;3-[2-(3-methoxypropoxy)ethoxymethyl]-5-methyl-1,2-oxazole?
The InChIKey is NBQOXYZZRCQCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/5C12H21NO3.3C11H19NO4.2C11H19NO3.C10H17NO4/c1-11-10-12(13-16-11)6-5-9-15-8-4-3-7-14-2;1-11-10-12(13-16-11)6-3-4-8-15-9-5-7-14-2;1-11-10-12(13-16-11)6-9-15-8-5-3-4-7-14-2;1-11-10-12(13-16-11)6-4-3-5-7-15-9-8-14-2;1-11-9-12(13-16-11)10-15-8-6-4-3-5-7-14-2;1-10-9-11(12-16-10)3-4-14-7-8-15-6-5-13-2;1-10-8-11(12-16-10)9-15-5-3-4-14-7-6-13-2;1-10-8-11(12-16-10)9-15-7-6-14-5-3-4-13-2;1-10-9-11(12-15-10)5-8-14-7-4-3-6-13-2;1-10-8-11(12-15-10)9-14-7-5-3-4-6-13-2;1-9-7-10(11-15-9)8-14-6-5-13-4-3-12-2/h4*10H,3-9H2,1-2H3;9H,3-8,10H2,1-2H3;9H,3-8H2,1-2H3;2*8H,3-7,9H2,1-2H3;9H,3-8H2,1-2H3;8H,3-7,9H2,1-2H3;7H,3-6,8H2,1-2H3.
What are the key properties of 3-[2-(4-methoxybutoxy)ethyl]-5-methyl-1,2-oxazole;3-[3-(4-methoxybutoxy)propyl]-5-methyl-1,2-oxazole;3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-methyl-1,2-oxazole;3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methyl-1,2-oxazole;3-[5-(2-methoxyethoxy)pentyl]-5-methyl-1,2-oxazole;3-[3-(2-methoxyethoxy)propoxymethyl]-5-methyl-1,2-oxazole;3-(6-methoxyhexoxymethyl)-5-methyl-1,2-oxazole;3-[2-(5-methoxypentoxy)ethyl]-5-methyl-1,2-oxazole;3-(5-methoxypentoxymethyl)-5-methyl-1,2-oxazole;3-[4-(3-methoxypropoxy)butyl]-5-methyl-1,2-oxazole;3-[2-(3-methoxypropoxy)ethoxymethyl]-5-methyl-1,2-oxazole?
3-[2-(4-methoxybutoxy)ethyl]-5-methyl-1,2-oxazole;3-[3-(4-methoxybutoxy)propyl]-5-methyl-1,2-oxazole;3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-methyl-1,2-oxazole;3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methyl-1,2-oxazole;3-[5-(2-methoxyethoxy)pentyl]-5-methyl-1,2-oxazole;3-[3-(2-methoxyethoxy)propoxymethyl]-5-methyl-1,2-oxazole;3-(6-methoxyhexoxymethyl)-5-methyl-1,2-oxazole;3-[2-(5-methoxypentoxy)ethyl]-5-methyl-1,2-oxazole;3-(5-methoxypentoxymethyl)-5-methyl-1,2-oxazole;3-[4-(3-methoxypropoxy)butyl]-5-methyl-1,2-oxazole;3-[2-(3-methoxypropoxy)ethoxymethyl]-5-methyl-1,2-oxazole has a molecular weight of 2466.15 g/mol, XLogP of 21.90, 96 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxybutoxy)ethyl]-5-methyl-1,2-oxazole;3-[3-(4-methoxybutoxy)propyl]-5-methyl-1,2-oxazole;3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-methyl-1,2-oxazole;3-[2-(2-methoxyethoxy)ethoxymethyl]-5-methyl-1,2-oxazole;3-[5-(2-methoxyethoxy)pentyl]-5-methyl-1,2-oxazole;3-[3-(2-methoxyethoxy)propoxymethyl]-5-methyl-1,2-oxazole;3-(6-methoxyhexoxymethyl)-5-methyl-1,2-oxazole;3-[2-(5-methoxypentoxy)ethyl]-5-methyl-1,2-oxazole;3-(5-methoxypentoxymethyl)-5-methyl-1,2-oxazole;3-[4-(3-methoxypropoxy)butyl]-5-methyl-1,2-oxazole;3-[2-(3-methoxypropoxy)ethoxymethyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 159734397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).