1-[4-[cyclopentyl(dideuterio)methyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2-methylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;1-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole

C153H160N18+6 — CID 161473687

About 1-[4-[cyclopentyl(dideuterio)methyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2-methylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;1-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole

1-[4-[cyclopentyl(dideuterio)methyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2-methylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;1-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole (PubChem CID 161473687) has the molecular formula C153H160N18+6 and a molecular weight of 2279.26 g/mol. Its IUPAC name is 1-[4-[cyclopentyl(dideuterio)methyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2-methylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;1-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 1-[4-[cyclopentyl(dideuterio)methyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2-methylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;1-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
• PubChem CID: 161473687
• Molecular Formula: C153H160N18+6
• Molecular Weight: 2279.26 g/mol
• Exact Mass: 2277.48
• IUPAC Name: 1-[4-[cyclopentyl(dideuterio)methyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2-methylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;1-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)cc(C([2H])([2H])[2H])c3c2Cc2nc4ccccc4n2-3)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2Cc2nc4ccccc4n2-3)cc1C([2H])(C)C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2Cc2nc4ccccc4n2-3)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2Cc2nc4ccccc4n2-3)cc1C([2H])([2H])C(C)C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2Cc2nc4ccccc4n2-3)cc1C([2H])([2H])C1CCCC1.[2H]C([2H])([2H])c1cc(C)c(-c2cc(C)cc[n+]2C)c2c1-n1c(nc3ccccc31)C2
• InChI: InChI=1S/C28H30N3.C27H30N3.C26H28N3.C25H26N3.C24H24N3.C23H22N3/c1-18-12-13-24-22(16-27-29-23-10-6-7-11-25(23)31(24)27)28(18)26-15-21(19(2)17-30(26)3)14-20-8-4-5-9-20;1-17-11-12-22-20(14-25-28-21-9-7-8-10-23(21)30(22)25)26(17)24-13-19(15-27(3,4)5)18(2)16-29(24)6;1-16(2)12-19-13-24(28(5)15-18(19)4)26-17(3)10-11-22-20(26)14-25-27-21-8-6-7-9-23(21)29(22)25;1-15(2)18-12-23(27(5)14-17(18)4)25-16(3)10-11-21-19(25)13-24-26-20-8-6-7-9-22(20)28(21)24;1-14-11-21(26(5)13-17(14)4)23-15(2)10-16(3)24-18(23)12-22-25-19-8-6-7-9-20(19)27(22)24;1-14-9-10-25(4)20(11-14)22-15(2)12-16(3)23-17(22)13-21-24-18-7-5-6-8-19(18)26(21)23/h6-7,10-13,15,17,20H,4-5,8-9,14,16H2,1-3H3;7-13,16H,14-15H2,1-6H3;6-11,13,15-16H,12,14H2,1-5H3;6-12,14-15H,13H2,1-5H3;6-11,13H,12H2,1-5H3;5-12H,13H2,1-4H3/q6*+1/i2D3,14D2;2D3,15D2;4D3,12D2;4D3,15D;3D3,4D3;3D3
• InChIKey: NQAGGJLWOQIKFR-TWEXAPLFSA-N
• XLogP: 30.80
• TPSA: 130.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2279.26
LogP ≤ 5	30.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclopentyl(dideuterio)methyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2-methylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;1-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole?

The IUPAC name of 1-[4-[cyclopentyl(dideuterio)methyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2-methylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;1-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole (CID 161473687) is 1-[4-[cyclopentyl(dideuterio)methyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2-methylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;1-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole.

What is the SMILES notation for 1-[4-[cyclopentyl(dideuterio)methyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2-methylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;1-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole?

The canonical SMILES for 1-[4-[cyclopentyl(dideuterio)methyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2-methylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;1-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)cc(C([2H])([2H])[2H])c3c2Cc2nc4ccccc4n2-3)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2Cc2nc4ccccc4n2-3)cc1C([2H])(C)C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2Cc2nc4ccccc4n2-3)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2Cc2nc4ccccc4n2-3)cc1C([2H])([2H])C(C)C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2Cc2nc4ccccc4n2-3)cc1C([2H])([2H])C1CCCC1.[2H]C([2H])([2H])c1cc(C)c(-c2cc(C)cc[n+]2C)c2c1-n1c(nc3ccccc31)C2.

What is the InChIKey of 1-[4-[cyclopentyl(dideuterio)methyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2-methylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;1-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole?

The InChIKey is NQAGGJLWOQIKFR-TWEXAPLFSA-N. The full InChI is InChI=1S/C28H30N3.C27H30N3.C26H28N3.C25H26N3.C24H24N3.C23H22N3/c1-18-12-13-24-22(16-27-29-23-10-6-7-11-25(23)31(24)27)28(18)26-15-21(19(2)17-30(26)3)14-20-8-4-5-9-20;1-17-11-12-22-20(14-25-28-21-9-7-8-10-23(21)30(22)25)26(17)24-13-19(15-27(3,4)5)18(2)16-29(24)6;1-16(2)12-19-13-24(28(5)15-18(19)4)26-17(3)10-11-22-20(26)14-25-27-21-8-6-7-9-23(21)29(22)25;1-15(2)18-12-23(27(5)14-17(18)4)25-16(3)10-11-21-19(25)13-24-26-20-8-6-7-9-22(20)28(21)24;1-14-11-21(26(5)13-17(14)4)23-15(2)10-16(3)24-18(23)12-22-25-19-8-6-7-9-20(19)27(22)24;1-14-9-10-25(4)20(11-14)22-15(2)12-16(3)23-17(22)13-21-24-18-7-5-6-8-19(18)26(21)23/h6-7,10-13,15,17,20H,4-5,8-9,14,16H2,1-3H3;7-13,16H,14-15H2,1-6H3;6-11,13,15-16H,12,14H2,1-5H3;6-12,14-15H,13H2,1-5H3;6-11,13H,12H2,1-5H3;5-12H,13H2,1-4H3/q6*+1/i2D3,14D2;2D3,15D2;4D3,12D2;4D3,15D;3D3,4D3;3D3.

What are the key properties of 1-[4-[cyclopentyl(dideuterio)methyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2-methylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;1-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole?

1-[4-[cyclopentyl(dideuterio)methyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2-methylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;1-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole has a molecular weight of 2279.26 g/mol, XLogP of 30.80, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[cyclopentyl(dideuterio)methyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2-methylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;1-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole is sourced from PubChem (CID 161473687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).