2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate

C126H136Br3Cl4N31O19S3 — CID 158479281

About 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate

2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate (PubChem CID 158479281) has the molecular formula C126H136Br3Cl4N31O19S3 and a molecular weight of 2866.40 g/mol. Its IUPAC name is 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate
• PubChem CID: 158479281
• Molecular Formula: C126H136Br3Cl4N31O19S3
• Molecular Weight: 2866.40 g/mol
• Exact Mass: 2859.61
• IUPAC Name: 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate
• SMILES: CCN(CC)CCOC(=O)Cn1nc(C)c(Br)c1-c1nsc(-c2cccc(C)c2)n1.CCN(CC)CCOC(=O)Cn1nc(C)c(Cl)c1-c1noc(-c2cccc(C)c2)n1.CCOC(=O)Cn1nc(C)c(Br)c1-c1noc(-c2cccc(C)c2)n1.COC(=O)Cn1nc(C)c(Cl)c1-c1noc(-c2cccc(C)c2)n1.CSCOC(=O)Cn1nc(C)c(Cl)c1-c1noc(-c2cccc(C)c2)n1.Cc1cccc(-c2nc(-c3c(Br)c(C)nn3CC(=O)OCCN(C)C)no2)c1.Cc1cccc(-c2nc(-c3c(Cl)c(C)nn3CC(=O)O)ns2)c1
• InChI: InChI=1S/C21H26BrN5O2S.C21H26ClN5O3.C19H22BrN5O3.C17H17BrN4O3.C17H17ClN4O3S.C16H15ClN4O3.C15H13ClN4O2S/c2*1-5-26(6-2)10-11-29-17(28)13-27-19(18(22)15(4)24-27)20-23-21(30-25-20)16-9-7-8-14(3)12-16;1-12-6-5-7-14(10-12)19-21-18(23-28-19)17-16(20)13(2)22-25(17)11-15(26)27-9-8-24(3)4;1-4-24-13(23)9-22-15(14(18)11(3)20-22)16-19-17(25-21-16)12-7-5-6-10(2)8-12;1-10-5-4-6-12(7-10)17-19-16(21-25-17)15-14(18)11(2)20-22(15)8-13(23)24-9-26-3;1-9-5-4-6-11(7-9)16-18-15(20-24-16)14-13(17)10(2)19-21(14)8-12(22)23-3;1-8-4-3-5-10(6-8)15-17-14(19-23-15)13-12(16)9(2)18-20(13)7-11(21)22/h2*7-9,12H,5-6,10-11,13H2,1-4H3;5-7,10H,8-9,11H2,1-4H3;5-8H,4,9H2,1-3H3;4-7H,8-9H2,1-3H3;4-7H,8H2,1-3H3;3-6H,7H2,1-2H3,(H,21,22)
• InChIKey: HHHYNJFDXOWQAB-UHFFFAOYSA-N
• XLogP: 24.92
• TPSA: 575.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 52
• Rotatable Bonds: 44
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2866.40
LogP ≤ 5	24.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate?

The IUPAC name of 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate (CID 158479281) is 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate.

What is the SMILES notation for 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate?

The canonical SMILES for 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate is CCN(CC)CCOC(=O)Cn1nc(C)c(Br)c1-c1nsc(-c2cccc(C)c2)n1.CCN(CC)CCOC(=O)Cn1nc(C)c(Cl)c1-c1noc(-c2cccc(C)c2)n1.CCOC(=O)Cn1nc(C)c(Br)c1-c1noc(-c2cccc(C)c2)n1.COC(=O)Cn1nc(C)c(Cl)c1-c1noc(-c2cccc(C)c2)n1.CSCOC(=O)Cn1nc(C)c(Cl)c1-c1noc(-c2cccc(C)c2)n1.Cc1cccc(-c2nc(-c3c(Br)c(C)nn3CC(=O)OCCN(C)C)no2)c1.Cc1cccc(-c2nc(-c3c(Cl)c(C)nn3CC(=O)O)ns2)c1.

What is the InChIKey of 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate?

The InChIKey is HHHYNJFDXOWQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O2S.C21H26ClN5O3.C19H22BrN5O3.C17H17BrN4O3.C17H17ClN4O3S.C16H15ClN4O3.C15H13ClN4O2S/c2*1-5-26(6-2)10-11-29-17(28)13-27-19(18(22)15(4)24-27)20-23-21(30-25-20)16-9-7-8-14(3)12-16;1-12-6-5-7-14(10-12)19-21-18(23-28-19)17-16(20)13(2)22-25(17)11-15(26)27-9-8-24(3)4;1-4-24-13(23)9-22-15(14(18)11(3)20-22)16-19-17(25-21-16)12-7-5-6-10(2)8-12;1-10-5-4-6-12(7-10)17-19-16(21-25-17)15-14(18)11(2)20-22(15)8-13(23)24-9-26-3;1-9-5-4-6-11(7-9)16-18-15(20-24-16)14-13(17)10(2)19-21(14)8-12(22)23-3;1-8-4-3-5-10(6-8)15-17-14(19-23-15)13-12(16)9(2)18-20(13)7-11(21)22/h2*7-9,12H,5-6,10-11,13H2,1-4H3;5-7,10H,8-9,11H2,1-4H3;5-8H,4,9H2,1-3H3;4-7H,8-9H2,1-3H3;4-7H,8H2,1-3H3;3-6H,7H2,1-2H3,(H,21,22).

What are the key properties of 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate?

2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate has a molecular weight of 2866.40 g/mol, XLogP of 24.92, 44 rotatable bonds, 1 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetic acid;2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-thiadiazol-3-yl]pyrazol-1-yl]acetate;2-(diethylamino)ethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-chloro-3-methyl-5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 158479281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).