3-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one;3-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one;4,5-dimethyl-2-(4-methylphenyl)-1,3-oxazole;5-(4-imidazol-1-ylphenyl)-3-methyl-1,2,4-oxadiazole;3-methyl-1,2-benzoxazole;3-methyl-5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclobutyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclopentyl)-1,2,4-oxadiazole;2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine;3-methyl-5-(3-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(4-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(6-methylspiro[3.3]heptan-2-yl)-1,2,4-oxadiazole;[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] formate;3-methyl-5-piperidin-3-yl-1,2,4-oxadiazole

C132H168N32O18 — CID 157343354

About 3-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one;3-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one;4,5-dimethyl-2-(4-methylphenyl)-1,3-oxazole;5-(4-imidazol-1-ylphenyl)-3-methyl-1,2,4-oxadiazole;3-methyl-1,2-benzoxazole;3-methyl-5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclobutyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclopentyl)-1,2,4-oxadiazole;2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine;3-methyl-5-(3-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(4-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(6-methylspiro[3.3]heptan-2-yl)-1,2,4-oxadiazole;[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] formate;3-methyl-5-piperidin-3-yl-1,2,4-oxadiazole

3-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one;3-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one;4,5-dimethyl-2-(4-methylphenyl)-1,3-oxazole;5-(4-imidazol-1-ylphenyl)-3-methyl-1,2,4-oxadiazole;3-methyl-1,2-benzoxazole;3-methyl-5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclobutyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclopentyl)-1,2,4-oxadiazole;2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine;3-methyl-5-(3-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(4-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(6-methylspiro[3.3]heptan-2-yl)-1,2,4-oxadiazole;[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] formate;3-methyl-5-piperidin-3-yl-1,2,4-oxadiazole (PubChem CID 157343354) has the molecular formula C132H168N32O18 and a molecular weight of 2491.00 g/mol. Its IUPAC name is 3-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one;3-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one;4,5-dimethyl-2-(4-methylphenyl)-1,3-oxazole;5-(4-imidazol-1-ylphenyl)-3-methyl-1,2,4-oxadiazole;3-methyl-1,2-benzoxazole;3-methyl-5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclobutyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclopentyl)-1,2,4-oxadiazole;2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine;3-methyl-5-(3-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(4-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(6-methylspiro[3.3]heptan-2-yl)-1,2,4-oxadiazole;[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] formate;3-methyl-5-piperidin-3-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one;3-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one;4,5-dimethyl-2-(4-methylphenyl)-1,3-oxazole;5-(4-imidazol-1-ylphenyl)-3-methyl-1,2,4-oxadiazole;3-methyl-1,2-benzoxazole;3-methyl-5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclobutyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclopentyl)-1,2,4-oxadiazole;2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine;3-methyl-5-(3-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(4-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(6-methylspiro[3.3]heptan-2-yl)-1,2,4-oxadiazole;[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] formate;3-methyl-5-piperidin-3-yl-1,2,4-oxadiazole
• PubChem CID: 157343354
• Molecular Formula: C132H168N32O18
• Molecular Weight: 2491.00 g/mol
• Exact Mass: 2489.32
• IUPAC Name: 3-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one;3-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one;4,5-dimethyl-2-(4-methylphenyl)-1,3-oxazole;5-(4-imidazol-1-ylphenyl)-3-methyl-1,2,4-oxadiazole;3-methyl-1,2-benzoxazole;3-methyl-5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclobutyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclopentyl)-1,2,4-oxadiazole;2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine;3-methyl-5-(3-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(4-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(6-methylspiro[3.3]heptan-2-yl)-1,2,4-oxadiazole;[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] formate;3-methyl-5-piperidin-3-yl-1,2,4-oxadiazole
• SMILES: CC(=O)C(N)CCc1nc(C)no1.CC(=O)C(N)Cc1nc(C)no1.Cc1ccc(-c2nc(C)c(C)o2)cc1.Cc1ccc(-c2nc(C)no2)cc1.Cc1cccc(-c2nc(C)no2)c1.Cc1noc(-c2ccc(-n3ccnc3)cc2)n1.Cc1noc(-c2ccccc2OC=O)n1.Cc1noc(C(N)C(C)C)n1.Cc1noc(C23CCC(C)(CC2)CC3)n1.Cc1noc(C2CC(C)C2)n1.Cc1noc(C2CC3(CC(C)C3)C2)n1.Cc1noc(C2CCC(C)C2)n1.Cc1noc(C2CCCNC2)n1.Cc1noc2ccccc12
• InChI: InChI=1S/C12H10N4O.C12H18N2O.C12H13NO.C11H16N2O.C10H8N2O3.2C10H10N2O.C9H14N2O.C8H13N3O2.C8H13N3O.C8H12N2O.C8H7NO.C7H11N3O2.C7H13N3O/c1-9-14-12(17-15-9)10-2-4-11(5-3-10)16-7-6-13-8-16;1-9-13-10(15-14-9)12-6-3-11(2,4-7-12)5-8-12;1-8-4-6-11(7-5-8)12-13-9(2)10(3)14-12;1-7-3-11(4-7)5-9(6-11)10-12-8(2)13-14-10;1-7-11-10(15-12-7)8-4-2-3-5-9(8)14-6-13;1-7-3-5-9(6-4-7)10-11-8(2)12-13-10;1-7-4-3-5-9(6-7)10-11-8(2)12-13-10;1-6-3-4-8(5-6)9-10-7(2)11-12-9;1-5(12)7(9)3-4-8-10-6(2)11-13-8;1-6-10-8(12-11-6)7-3-2-4-9-5-7;1-5-3-7(4-5)8-9-6(2)10-11-8;1-6-7-4-2-3-5-8(7)10-9-6;1-4(11)6(8)3-7-9-5(2)10-12-7;1-4(2)6(8)7-9-5(3)10-11-7/h2-8H,1H3;3-8H2,1-2H3;4-7H,1-3H3;7,9H,3-6H2,1-2H3;2-6H,1H3;2*3-6H,1-2H3;6,8H,3-5H2,1-2H3;7H,3-4,9H2,1-2H3;7,9H,2-5H2,1H3;5,7H,3-4H2,1-2H3;2-5H,1H3;6H,3,8H2,1-2H3;4,6H,8H2,1-3H3
• InChIKey: BGQWLRXYCUUYIX-UHFFFAOYSA-N
• XLogP: 25.70
• TPSA: 687.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 50
• Rotatable Bonds: 22
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2491.00
LogP ≤ 5	25.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one;3-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one;4,5-dimethyl-2-(4-methylphenyl)-1,3-oxazole;5-(4-imidazol-1-ylphenyl)-3-methyl-1,2,4-oxadiazole;3-methyl-1,2-benzoxazole;3-methyl-5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclobutyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclopentyl)-1,2,4-oxadiazole;2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine;3-methyl-5-(3-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(4-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(6-methylspiro[3.3]heptan-2-yl)-1,2,4-oxadiazole;[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] formate;3-methyl-5-piperidin-3-yl-1,2,4-oxadiazole?

The IUPAC name of 3-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one;3-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one;4,5-dimethyl-2-(4-methylphenyl)-1,3-oxazole;5-(4-imidazol-1-ylphenyl)-3-methyl-1,2,4-oxadiazole;3-methyl-1,2-benzoxazole;3-methyl-5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclobutyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclopentyl)-1,2,4-oxadiazole;2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine;3-methyl-5-(3-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(4-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(6-methylspiro[3.3]heptan-2-yl)-1,2,4-oxadiazole;[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] formate;3-methyl-5-piperidin-3-yl-1,2,4-oxadiazole (CID 157343354) is 3-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one;3-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one;4,5-dimethyl-2-(4-methylphenyl)-1,3-oxazole;5-(4-imidazol-1-ylphenyl)-3-methyl-1,2,4-oxadiazole;3-methyl-1,2-benzoxazole;3-methyl-5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclobutyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclopentyl)-1,2,4-oxadiazole;2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine;3-methyl-5-(3-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(4-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(6-methylspiro[3.3]heptan-2-yl)-1,2,4-oxadiazole;[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] formate;3-methyl-5-piperidin-3-yl-1,2,4-oxadiazole.

What is the SMILES notation for 3-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one;3-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one;4,5-dimethyl-2-(4-methylphenyl)-1,3-oxazole;5-(4-imidazol-1-ylphenyl)-3-methyl-1,2,4-oxadiazole;3-methyl-1,2-benzoxazole;3-methyl-5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclobutyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclopentyl)-1,2,4-oxadiazole;2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine;3-methyl-5-(3-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(4-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(6-methylspiro[3.3]heptan-2-yl)-1,2,4-oxadiazole;[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] formate;3-methyl-5-piperidin-3-yl-1,2,4-oxadiazole?

The canonical SMILES for 3-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one;3-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one;4,5-dimethyl-2-(4-methylphenyl)-1,3-oxazole;5-(4-imidazol-1-ylphenyl)-3-methyl-1,2,4-oxadiazole;3-methyl-1,2-benzoxazole;3-methyl-5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclobutyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclopentyl)-1,2,4-oxadiazole;2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine;3-methyl-5-(3-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(4-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(6-methylspiro[3.3]heptan-2-yl)-1,2,4-oxadiazole;[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] formate;3-methyl-5-piperidin-3-yl-1,2,4-oxadiazole is CC(=O)C(N)CCc1nc(C)no1.CC(=O)C(N)Cc1nc(C)no1.Cc1ccc(-c2nc(C)c(C)o2)cc1.Cc1ccc(-c2nc(C)no2)cc1.Cc1cccc(-c2nc(C)no2)c1.Cc1noc(-c2ccc(-n3ccnc3)cc2)n1.Cc1noc(-c2ccccc2OC=O)n1.Cc1noc(C(N)C(C)C)n1.Cc1noc(C23CCC(C)(CC2)CC3)n1.Cc1noc(C2CC(C)C2)n1.Cc1noc(C2CC3(CC(C)C3)C2)n1.Cc1noc(C2CCC(C)C2)n1.Cc1noc(C2CCCNC2)n1.Cc1noc2ccccc12.

What is the InChIKey of 3-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one;3-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one;4,5-dimethyl-2-(4-methylphenyl)-1,3-oxazole;5-(4-imidazol-1-ylphenyl)-3-methyl-1,2,4-oxadiazole;3-methyl-1,2-benzoxazole;3-methyl-5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclobutyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclopentyl)-1,2,4-oxadiazole;2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine;3-methyl-5-(3-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(4-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(6-methylspiro[3.3]heptan-2-yl)-1,2,4-oxadiazole;[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] formate;3-methyl-5-piperidin-3-yl-1,2,4-oxadiazole?

The InChIKey is BGQWLRXYCUUYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O.C12H18N2O.C12H13NO.C11H16N2O.C10H8N2O3.2C10H10N2O.C9H14N2O.C8H13N3O2.C8H13N3O.C8H12N2O.C8H7NO.C7H11N3O2.C7H13N3O/c1-9-14-12(17-15-9)10-2-4-11(5-3-10)16-7-6-13-8-16;1-9-13-10(15-14-9)12-6-3-11(2,4-7-12)5-8-12;1-8-4-6-11(7-5-8)12-13-9(2)10(3)14-12;1-7-3-11(4-7)5-9(6-11)10-12-8(2)13-14-10;1-7-11-10(15-12-7)8-4-2-3-5-9(8)14-6-13;1-7-3-5-9(6-4-7)10-11-8(2)12-13-10;1-7-4-3-5-9(6-7)10-11-8(2)12-13-10;1-6-3-4-8(5-6)9-10-7(2)11-12-9;1-5(12)7(9)3-4-8-10-6(2)11-13-8;1-6-10-8(12-11-6)7-3-2-4-9-5-7;1-5-3-7(4-5)8-9-6(2)10-11-8;1-6-7-4-2-3-5-8(7)10-9-6;1-4(11)6(8)3-7-9-5(2)10-12-7;1-4(2)6(8)7-9-5(3)10-11-7/h2-8H,1H3;3-8H2,1-2H3;4-7H,1-3H3;7,9H,3-6H2,1-2H3;2-6H,1H3;2*3-6H,1-2H3;6,8H,3-5H2,1-2H3;7H,3-4,9H2,1-2H3;7,9H,2-5H2,1H3;5,7H,3-4H2,1-2H3;2-5H,1H3;6H,3,8H2,1-2H3;4,6H,8H2,1-3H3.

What are the key properties of 3-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one;3-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one;4,5-dimethyl-2-(4-methylphenyl)-1,3-oxazole;5-(4-imidazol-1-ylphenyl)-3-methyl-1,2,4-oxadiazole;3-methyl-1,2-benzoxazole;3-methyl-5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclobutyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclopentyl)-1,2,4-oxadiazole;2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine;3-methyl-5-(3-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(4-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(6-methylspiro[3.3]heptan-2-yl)-1,2,4-oxadiazole;[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] formate;3-methyl-5-piperidin-3-yl-1,2,4-oxadiazole?

3-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one;3-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one;4,5-dimethyl-2-(4-methylphenyl)-1,3-oxazole;5-(4-imidazol-1-ylphenyl)-3-methyl-1,2,4-oxadiazole;3-methyl-1,2-benzoxazole;3-methyl-5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclobutyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclopentyl)-1,2,4-oxadiazole;2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine;3-methyl-5-(3-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(4-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(6-methylspiro[3.3]heptan-2-yl)-1,2,4-oxadiazole;[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] formate;3-methyl-5-piperidin-3-yl-1,2,4-oxadiazole has a molecular weight of 2491.00 g/mol, XLogP of 25.70, 22 rotatable bonds, 4 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-2-one;3-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-2-one;4,5-dimethyl-2-(4-methylphenyl)-1,3-oxazole;5-(4-imidazol-1-ylphenyl)-3-methyl-1,2,4-oxadiazole;3-methyl-1,2-benzoxazole;3-methyl-5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclobutyl)-1,2,4-oxadiazole;3-methyl-5-(3-methylcyclopentyl)-1,2,4-oxadiazole;2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine;3-methyl-5-(3-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(4-methylphenyl)-1,2,4-oxadiazole;3-methyl-5-(6-methylspiro[3.3]heptan-2-yl)-1,2,4-oxadiazole;[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl] formate;3-methyl-5-piperidin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 157343354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).