1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(methoxymethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one

C115H136N42O8S6 — CID 160974976

About 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(methoxymethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(methoxymethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 160974976) has the molecular formula C115H136N42O8S6 and a molecular weight of 2427.04 g/mol. Its IUPAC name is 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(methoxymethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(methoxymethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 160974976
• Molecular Formula: C115H136N42O8S6
• Molecular Weight: 2427.04 g/mol
• Exact Mass: 2424.99
• IUPAC Name: 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(methoxymethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(CNc2nc(Nc3cnn(C4CCC4)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(C4CCCC4)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(CC)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(CCCC)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(CCO)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(COC)c3)nc3ccsc23)C1
• InChI: InChI=1S/C21H25N7OS.C20H23N7OS.C20H25N7OS.2C18H21N7O2S.C18H21N7OS/c1-2-18(29)27-11-14(12-27)9-22-20-19-17(7-8-30-19)25-21(26-20)24-15-10-23-28(13-15)16-5-3-4-6-16;1-2-17(28)26-10-13(11-26)8-21-19-18-16(6-7-29-18)24-20(25-19)23-14-9-22-27(12-14)15-4-3-5-15;1-3-5-7-27-13-15(10-22-27)23-20-24-16-6-8-29-18(16)19(25-20)21-9-14-11-26(12-14)17(28)4-2;1-3-15(26)24-8-12(9-24)6-19-17-16-14(4-5-28-16)22-18(23-17)21-13-7-20-25(10-13)11-27-2;1-2-15(27)24-9-12(10-24)7-19-17-16-14(3-6-28-16)22-18(23-17)21-13-8-20-25(11-13)4-5-26;1-3-15(26)24-9-12(10-24)7-19-17-16-14(5-6-27-16)22-18(23-17)21-13-8-20-25(4-2)11-13/h2,7-8,10,13-14,16H,1,3-6,9,11-12H2,(H2,22,24,25,26);2,6-7,9,12-13,15H,1,3-5,8,10-11H2,(H2,21,23,24,25);4,6,8,10,13-14H,2-3,5,7,9,11-12H2,1H3,(H2,21,23,24,25);3-5,7,10,12H,1,6,8-9,11H2,2H3,(H2,19,21,22,23);2-3,6,8,11-12,26H,1,4-5,7,9-10H2,(H2,19,21,22,23);3,5-6,8,11-12H,1,4,7,9-10H2,2H3,(H2,19,21,22,23)
• InChIKey: SYSWUBFHCQIUCO-UHFFFAOYSA-N
• XLogP: 17.38
• TPSA: 557.28 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 50
• Rotatable Bonds: 46
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2427.04
LogP ≤ 5	17.38
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(methoxymethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(methoxymethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one (CID 160974976) is 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(methoxymethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(methoxymethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(methoxymethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CNc2nc(Nc3cnn(C4CCC4)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(C4CCCC4)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(CC)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(CCCC)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(CCO)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(COC)c3)nc3ccsc23)C1.

What is the InChIKey of 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(methoxymethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is SYSWUBFHCQIUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7OS.C20H23N7OS.C20H25N7OS.2C18H21N7O2S.C18H21N7OS/c1-2-18(29)27-11-14(12-27)9-22-20-19-17(7-8-30-19)25-21(26-20)24-15-10-23-28(13-15)16-5-3-4-6-16;1-2-17(28)26-10-13(11-26)8-21-19-18-16(6-7-29-18)24-20(25-19)23-14-9-22-27(12-14)15-4-3-5-15;1-3-5-7-27-13-15(10-22-27)23-20-24-16-6-8-29-18(16)19(25-20)21-9-14-11-26(12-14)17(28)4-2;1-3-15(26)24-8-12(9-24)6-19-17-16-14(4-5-28-16)22-18(23-17)21-13-7-20-25(10-13)11-27-2;1-2-15(27)24-9-12(10-24)7-19-17-16-14(3-6-28-16)22-18(23-17)21-13-8-20-25(11-13)4-5-26;1-3-15(26)24-9-12(10-24)7-19-17-16-14(5-6-27-16)22-18(23-17)21-13-8-20-25(4-2)11-13/h2,7-8,10,13-14,16H,1,3-6,9,11-12H2,(H2,22,24,25,26);2,6-7,9,12-13,15H,1,3-5,8,10-11H2,(H2,21,23,24,25);4,6,8,10,13-14H,2-3,5,7,9,11-12H2,1H3,(H2,21,23,24,25);3-5,7,10,12H,1,6,8-9,11H2,2H3,(H2,19,21,22,23);2-3,6,8,11-12,26H,1,4-5,7,9-10H2,(H2,19,21,22,23);3,5-6,8,11-12H,1,4,7,9-10H2,2H3,(H2,19,21,22,23).

What are the key properties of 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(methoxymethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?

1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(methoxymethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 2427.04 g/mol, XLogP of 17.38, 46 rotatable bonds, 13 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[[1-(methoxymethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 160974976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).