N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-4-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(5-methyl-3-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;bis(N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide)

C149H140N30O14S12 — CID 159023990

About N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-4-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(5-methyl-3-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;bis(N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide)

N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-4-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(5-methyl-3-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;bis(N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide) (PubChem CID 159023990) has the molecular formula C149H140N30O14S12 and a molecular weight of 2959.76 g/mol. Its IUPAC name is N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-4-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(5-methyl-3-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;bis(N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide).

Molecular Properties

• Compound Name: N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-4-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(5-methyl-3-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;bis(N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide)
• PubChem CID: 159023990
• Molecular Formula: C149H140N30O14S12
• Molecular Weight: 2959.76 g/mol
• Exact Mass: 2956.78
• IUPAC Name: N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-4-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(5-methyl-3-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;bis(N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide)
• SMILES: CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cccnc5)s4)c3)sc2C1.CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cccnc5)s4)c3)sc2C1.CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)s4)c3)sc2C1.Cc1cc(-c2ccc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)CN(C)CC5)c3)s2)ccn1.Cc1cncc(-c2ccc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)CN(C)CC5)c3)s2)c1.Cc1ncc(-c2ccc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)CN(C)CC5)c3)s2)o1
• InChI: InChI=1S/2C26H25N5O2S2.2C25H23N5O2S2.C24H23N5O3S2.C23H21N5O3S2/c1-16-12-18(8-10-27-16)21-6-7-22(34-21)25(33)28-14-17-4-3-5-19(13-17)24(32)30-26-29-20-9-11-31(2)15-23(20)35-26;1-16-10-19(14-27-12-16)21-6-7-22(34-21)25(33)28-13-17-4-3-5-18(11-17)24(32)30-26-29-20-8-9-31(2)15-23(20)35-26;2*1-30-11-9-19-22(15-30)34-25(28-19)29-23(31)17-5-2-4-16(12-17)13-27-24(32)21-8-7-20(33-21)18-6-3-10-26-14-18;1-14-25-12-18(32-14)19-6-7-20(33-19)23(31)26-11-15-4-3-5-16(10-15)22(30)28-24-27-17-8-9-29(2)13-21(17)34-24;1-28-8-7-16-20(12-28)33-23(26-16)27-21(29)15-4-2-3-14(9-15)10-25-22(30)19-6-5-18(32-19)17-11-24-13-31-17/h3-8,10,12-13H,9,11,14-15H2,1-2H3,(H,28,33)(H,29,30,32);3-7,10-12,14H,8-9,13,15H2,1-2H3,(H,28,33)(H,29,30,32);2*2-8,10,12,14H,9,11,13,15H2,1H3,(H,27,32)(H,28,29,31);3-7,10,12H,8-9,11,13H2,1-2H3,(H,26,31)(H,27,28,30);2-6,9,11,13H,7-8,10,12H2,1H3,(H,25,30)(H,26,27,29)
• InChIKey: JUBHGJNMVLIYSQ-UHFFFAOYSA-N
• XLogP: 26.73
• TPSA: 549.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 44
• Rotatable Bonds: 36
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2959.76
LogP ≤ 5	26.73
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-4-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(5-methyl-3-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;bis(N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide)?

The IUPAC name of N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-4-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(5-methyl-3-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;bis(N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide) (CID 159023990) is N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-4-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(5-methyl-3-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;bis(N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide).

What is the SMILES notation for N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-4-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(5-methyl-3-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;bis(N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide)?

The canonical SMILES for N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-4-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(5-methyl-3-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;bis(N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide) is CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cccnc5)s4)c3)sc2C1.CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cccnc5)s4)c3)sc2C1.CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)s4)c3)sc2C1.Cc1cc(-c2ccc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)CN(C)CC5)c3)s2)ccn1.Cc1cncc(-c2ccc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)CN(C)CC5)c3)s2)c1.Cc1ncc(-c2ccc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)CN(C)CC5)c3)s2)o1.

What is the InChIKey of N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-4-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(5-methyl-3-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;bis(N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide)?

The InChIKey is JUBHGJNMVLIYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H25N5O2S2.2C25H23N5O2S2.C24H23N5O3S2.C23H21N5O3S2/c1-16-12-18(8-10-27-16)21-6-7-22(34-21)25(33)28-14-17-4-3-5-19(13-17)24(32)30-26-29-20-9-11-31(2)15-23(20)35-26;1-16-10-19(14-27-12-16)21-6-7-22(34-21)25(33)28-13-17-4-3-5-18(11-17)24(32)30-26-29-20-8-9-31(2)15-23(20)35-26;2*1-30-11-9-19-22(15-30)34-25(28-19)29-23(31)17-5-2-4-16(12-17)13-27-24(32)21-8-7-20(33-21)18-6-3-10-26-14-18;1-14-25-12-18(32-14)19-6-7-20(33-19)23(31)26-11-15-4-3-5-16(10-15)22(30)28-24-27-17-8-9-29(2)13-21(17)34-24;1-28-8-7-16-20(12-28)33-23(26-16)27-21(29)15-4-2-3-14(9-15)10-25-22(30)19-6-5-18(32-19)17-11-24-13-31-17/h3-8,10,12-13H,9,11,14-15H2,1-2H3,(H,28,33)(H,29,30,32);3-7,10-12,14H,8-9,13,15H2,1-2H3,(H,28,33)(H,29,30,32);2*2-8,10,12,14H,9,11,13,15H2,1H3,(H,27,32)(H,28,29,31);3-7,10,12H,8-9,11,13H2,1-2H3,(H,26,31)(H,27,28,30);2-6,9,11,13H,7-8,10,12H2,1H3,(H,25,30)(H,26,27,29).

What are the key properties of N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-4-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(5-methyl-3-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;bis(N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide)?

N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-4-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(5-methyl-3-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;bis(N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide) has a molecular weight of 2959.76 g/mol, XLogP of 26.73, 36 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-4-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(5-methyl-3-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;bis(N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide) is sourced from PubChem (CID 159023990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).