2-N,2-N-dimethyl-4-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,2-N,4-N,4-N-tetramethyl-6-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine

C97H134N60O5S5 — CID 161249577

About 2-N,2-N-dimethyl-4-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,2-N,4-N,4-N-tetramethyl-6-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine

2-N,2-N-dimethyl-4-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,2-N,4-N,4-N-tetramethyl-6-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 161249577) has the molecular formula C97H134N60O5S5 and a molecular weight of 2380.89 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-4-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,2-N,4-N,4-N-tetramethyl-6-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N,2-N-dimethyl-4-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,2-N,4-N,4-N-tetramethyl-6-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 161249577
• Molecular Formula: C97H134N60O5S5
• Molecular Weight: 2380.89 g/mol
• Exact Mass: 2379.07
• IUPAC Name: 2-N,2-N-dimethyl-4-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,2-N,4-N,4-N-tetramethyl-6-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine
• SMILES: CNc1nc(N)nc(N(C)c2ccc(C)o2)n1.CNc1nc(N)nc(N(C)c2ccc(C)s2)n1.CNc1nc(N)nc(Nc2ccc(C)o2)n1.CNc1nc(N)nc(Nc2ccc(C)s2)n1.CNc1nc(NC)nc(Nc2ccc(C)o2)n1.CNc1nc(NC)nc(Nc2ccc(C)s2)n1.Cc1ccc(N(C)c2nc(N)nc(N)n2)s1.Cc1ccc(Nc2nc(N(C)C)nc(N(C)C)n2)o1.Cc1ccc(Nc2nc(N)nc(N(C)C)n2)o1.Cc1ccc(Nc2nc(N)nc(N)n2)s1
• InChI: InChI=1S/C12H18N6O.3C10H14N6O.2C10H14N6S.C9H12N6O.2C9H12N6S.C8H10N6S/c1-8-6-7-9(19-8)13-10-14-11(17(2)3)16-12(15-10)18(4)5;1-6-4-5-7(17-6)12-9-13-8(11)14-10(15-9)16(2)3;1-6-4-5-7(17-6)16(3)10-14-8(11)13-9(12-2)15-10;1-6-4-5-7(17-6)13-10-15-8(11-2)14-9(12-3)16-10;1-6-4-5-7(17-6)16(3)10-14-8(11)13-9(12-2)15-10;1-6-4-5-7(17-6)13-10-15-8(11-2)14-9(12-3)16-10;1-5-3-4-6(16-5)12-9-14-7(10)13-8(11-2)15-9;1-5-3-4-6(16-5)15(2)9-13-7(10)12-8(11)14-9;1-5-3-4-6(16-5)12-9-14-7(10)13-8(11-2)15-9;1-4-2-3-5(15-4)11-8-13-6(9)12-7(10)14-8/h6-7H,1-5H3,(H,13,14,15,16);2*4-5H,1-3H3,(H3,11,12,13,14,15);4-5H,1-3H3,(H3,11,12,13,14,15,16);4-5H,1-3H3,(H3,11,12,13,14,15);4-5H,1-3H3,(H3,11,12,13,14,15,16);3-4H,1-2H3,(H4,10,11,12,13,14,15);3-4H,1-2H3,(H4,10,11,12,13,14);3-4H,1-2H3,(H4,10,11,12,13,14,15);2-3H,1H3,(H5,9,10,11,12,13,14)
• InChIKey: VBCAHTCJOVAHBY-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 886.47 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 70
• Rotatable Bonds: 31
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2380.89
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	70

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-4-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,2-N,4-N,4-N-tetramethyl-6-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N,2-N-dimethyl-4-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,2-N,4-N,4-N-tetramethyl-6-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine (CID 161249577) is 2-N,2-N-dimethyl-4-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,2-N,4-N,4-N-tetramethyl-6-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N,2-N-dimethyl-4-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,2-N,4-N,4-N-tetramethyl-6-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N,2-N-dimethyl-4-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,2-N,4-N,4-N-tetramethyl-6-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine is CNc1nc(N)nc(N(C)c2ccc(C)o2)n1.CNc1nc(N)nc(N(C)c2ccc(C)s2)n1.CNc1nc(N)nc(Nc2ccc(C)o2)n1.CNc1nc(N)nc(Nc2ccc(C)s2)n1.CNc1nc(NC)nc(Nc2ccc(C)o2)n1.CNc1nc(NC)nc(Nc2ccc(C)s2)n1.Cc1ccc(N(C)c2nc(N)nc(N)n2)s1.Cc1ccc(Nc2nc(N(C)C)nc(N(C)C)n2)o1.Cc1ccc(Nc2nc(N)nc(N(C)C)n2)o1.Cc1ccc(Nc2nc(N)nc(N)n2)s1.

What is the InChIKey of 2-N,2-N-dimethyl-4-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,2-N,4-N,4-N-tetramethyl-6-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is VBCAHTCJOVAHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O.3C10H14N6O.2C10H14N6S.C9H12N6O.2C9H12N6S.C8H10N6S/c1-8-6-7-9(19-8)13-10-14-11(17(2)3)16-12(15-10)18(4)5;1-6-4-5-7(17-6)12-9-13-8(11)14-10(15-9)16(2)3;1-6-4-5-7(17-6)16(3)10-14-8(11)13-9(12-2)15-10;1-6-4-5-7(17-6)13-10-15-8(11-2)14-9(12-3)16-10;1-6-4-5-7(17-6)16(3)10-14-8(11)13-9(12-2)15-10;1-6-4-5-7(17-6)13-10-15-8(11-2)14-9(12-3)16-10;1-5-3-4-6(16-5)12-9-14-7(10)13-8(11-2)15-9;1-5-3-4-6(16-5)15(2)9-13-7(10)12-8(11)14-9;1-5-3-4-6(16-5)12-9-14-7(10)13-8(11-2)15-9;1-4-2-3-5(15-4)11-8-13-6(9)12-7(10)14-8/h6-7H,1-5H3,(H,13,14,15,16);2*4-5H,1-3H3,(H3,11,12,13,14,15);4-5H,1-3H3,(H3,11,12,13,14,15,16);4-5H,1-3H3,(H3,11,12,13,14,15);4-5H,1-3H3,(H3,11,12,13,14,15,16);3-4H,1-2H3,(H4,10,11,12,13,14,15);3-4H,1-2H3,(H4,10,11,12,13,14);3-4H,1-2H3,(H4,10,11,12,13,14,15);2-3H,1H3,(H5,9,10,11,12,13,14).

What are the key properties of 2-N,2-N-dimethyl-4-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,2-N,4-N,4-N-tetramethyl-6-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine?

2-N,2-N-dimethyl-4-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,2-N,4-N,4-N-tetramethyl-6-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 2380.89 g/mol, XLogP of 14.35, 31 rotatable bonds, 24 hydrogen bond donors, and 70 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,2-N-dimethyl-4-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N,6-N-dimethyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;4-N-methyl-2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N-(5-methylthiophen-2-yl)-1,3,5-triazine-2,4,6-triamine;2-N,2-N,4-N,4-N-tetramethyl-6-N-(5-methylfuran-2-yl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 161249577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).