[(3aR,4R,6R,6aR)-4-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1'-[1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,3'-azetidine];[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C95H108Cl4N20O21P2 — CID 159858437

About [(3aR,4R,6R,6aR)-4-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1'-[1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,3'-azetidine];[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

[(3aR,4R,6R,6aR)-4-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1'-[1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,3'-azetidine];[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 159858437) has the molecular formula C95H108Cl4N20O21P2 and a molecular weight of 2069.79 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1'-[1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,3'-azetidine];[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1'-[1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,3'-azetidine];[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 159858437
• Molecular Formula: C95H108Cl4N20O21P2
• Molecular Weight: 2069.79 g/mol
• Exact Mass: 2066.62
• IUPAC Name: [(3aR,4R,6R,6aR)-4-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1'-[1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,3'-azetidine];[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ncc2c(N3CC4(CCc5ccccc54)C3)nc(Cl)nc21.CCOP(C)(=O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccccc65)C4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21.O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccccc65)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O.OC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccccc65)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C28H35ClN5O6P.C24H26ClN5O4.C22H25ClN5O7P.C21H22ClN5O4/c1-5-37-41(4,35)16-36-13-20-21-22(40-27(2,3)39-21)25(38-20)34-24-18(12-30-34)23(31-26(29)32-24)33-14-28(15-33)11-10-17-8-6-7-9-19(17)28;1-23(2)33-17-16(10-31)32-21(18(17)34-23)30-20-14(9-26-30)19(27-22(25)28-20)29-11-24(12-29)8-7-13-5-3-4-6-15(13)24;23-21-25-18(27-9-22(10-27)6-5-12-3-1-2-4-14(12)22)13-7-24-28(19(13)26-21)20-17(30)16(29)15(35-20)8-34-11-36(31,32)33;22-20-24-17(26-9-21(10-26)6-5-11-3-1-2-4-13(11)21)12-7-23-27(18(12)25-20)19-16(30)15(29)14(8-28)31-19/h6-9,12,20-22,25H,5,10-11,13-16H2,1-4H3;3-6,9,16-18,21,31H,7-8,10-12H2,1-2H3;1-4,7,15-17,20,29-30H,5-6,8-11H2,(H2,31,32,33);1-4,7,14-16,19,28-30H,5-6,8-10H2/t20-,21-,22-,25-,41?;16-,17-,18-,21-;15-,16-,17-,20-;14-,15-,16-,19-/m1111/s1
• InChIKey: NQVGAPJSGMAAFO-QCLSZIOISA-N
• XLogP: 8.86
• TPSA: 484.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 20
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2069.79
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1'-[1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,3'-azetidine];[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of [(3aR,4R,6R,6aR)-4-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1'-[1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,3'-azetidine];[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 159858437) is [(3aR,4R,6R,6aR)-4-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1'-[1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,3'-azetidine];[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1'-[1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,3'-azetidine];[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1'-[1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,3'-azetidine];[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ncc2c(N3CC4(CCc5ccccc54)C3)nc(Cl)nc21.CCOP(C)(=O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccccc65)C4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21.O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccccc65)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O.OC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccccc65)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1'-[1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,3'-azetidine];[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is NQVGAPJSGMAAFO-QCLSZIOISA-N. The full InChI is InChI=1S/C28H35ClN5O6P.C24H26ClN5O4.C22H25ClN5O7P.C21H22ClN5O4/c1-5-37-41(4,35)16-36-13-20-21-22(40-27(2,3)39-21)25(38-20)34-24-18(12-30-34)23(31-26(29)32-24)33-14-28(15-33)11-10-17-8-6-7-9-19(17)28;1-23(2)33-17-16(10-31)32-21(18(17)34-23)30-20-14(9-26-30)19(27-22(25)28-20)29-11-24(12-29)8-7-13-5-3-4-6-15(13)24;23-21-25-18(27-9-22(10-27)6-5-12-3-1-2-4-14(12)22)13-7-24-28(19(13)26-21)20-17(30)16(29)15(35-20)8-34-11-36(31,32)33;22-20-24-17(26-9-21(10-26)6-5-11-3-1-2-4-13(11)21)12-7-23-27(18(12)25-20)19-16(30)15(29)14(8-28)31-19/h6-9,12,20-22,25H,5,10-11,13-16H2,1-4H3;3-6,9,16-18,21,31H,7-8,10-12H2,1-2H3;1-4,7,15-17,20,29-30H,5-6,8-11H2,(H2,31,32,33);1-4,7,14-16,19,28-30H,5-6,8-10H2/t20-,21-,22-,25-,41?;16-,17-,18-,21-;15-,16-,17-,20-;14-,15-,16-,19-/m1111/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1'-[1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,3'-azetidine];[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?

[(3aR,4R,6R,6aR)-4-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1'-[1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,3'-azetidine];[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 2069.79 g/mol, XLogP of 8.86, 20 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1'-[1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,3'-azetidine];[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 159858437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).