6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4-bromo-1-methyltriazole;tert-butyl 4-[2-(6-bromoisoquinolin-3-yl)acetyl]piperidine-1-carboxylate;diiodomethane;1,1-diiodopropane;ethane;1-iodopropane;2-iodopropane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;propane;2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-3-iodopropane;triiodovanadium

C140H194B3Br4F12I10N17O16V- — CID 157243306

About 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4-bromo-1-methyltriazole;tert-butyl 4-[2-(6-bromoisoquinolin-3-yl)acetyl]piperidine-1-carboxylate;diiodomethane;1,1-diiodopropane;ethane;1-iodopropane;2-iodopropane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;propane;2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-3-iodopropane;triiodovanadium

6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4-bromo-1-methyltriazole;tert-butyl 4-[2-(6-bromoisoquinolin-3-yl)acetyl]piperidine-1-carboxylate;diiodomethane;1,1-diiodopropane;ethane;1-iodopropane;2-iodopropane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;propane;2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-3-iodopropane;triiodovanadium (PubChem CID 157243306) has the molecular formula C140H194B3Br4F12I10N17O16V- and a molecular weight of 4271.21 g/mol. Its IUPAC name is 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4-bromo-1-methyltriazole;tert-butyl 4-[2-(6-bromoisoquinolin-3-yl)acetyl]piperidine-1-carboxylate;diiodomethane;1,1-diiodopropane;ethane;1-iodopropane;2-iodopropane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;propane;2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-3-iodopropane;triiodovanadium.

Molecular Properties

• Compound Name: 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4-bromo-1-methyltriazole;tert-butyl 4-[2-(6-bromoisoquinolin-3-yl)acetyl]piperidine-1-carboxylate;diiodomethane;1,1-diiodopropane;ethane;1-iodopropane;2-iodopropane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;propane;2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-3-iodopropane;triiodovanadium
• PubChem CID: 157243306
• Molecular Formula: C140H194B3Br4F12I10N17O16V-
• Molecular Weight: 4271.21 g/mol
• Exact Mass: 4266.16
• IUPAC Name: 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4-bromo-1-methyltriazole;tert-butyl 4-[2-(6-bromoisoquinolin-3-yl)acetyl]piperidine-1-carboxylate;diiodomethane;1,1-diiodopropane;ethane;1-iodopropane;2-iodopropane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;propane;2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-3-iodopropane;triiodovanadium
• SMILES: CC(C)(C)OC(=O)N1CCC(C(=O)Cc2cc3cc(Br)ccc3cn2)CC1.CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CC(C)I.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3cnc(CC(=O)C4CCN(CCC(F)(F)F)CC4)cc3c2)OC1(C)C.CCC.CCC(I)I.CCCI.Cn1cc(-c2ccc3cnc(CC(=O)C4CCN(CCC(F)(F)F)CC4)cc3c2)nn1.Cn1cc(Br)nn1.FC(F)(F)CCI.ICI.I[V](I)I.Nc1cc2cc(Br)ccc2cn1.O=C(Cc1cc2cc(Br)ccc2cn1)C1CCN(CCC(F)(F)F)CC1.[CH2-]C
• InChI: InChI=1S/C25H32BF3N2O3.C22H24F3N5O.C21H25BrN2O3.C19H20BrF3N2O.C12H24B2O4.C11H19NO4.C9H7BrN2.C3H4BrN3.C3H4F3I.C3H6I2.2C3H7I.C3H8.C2H5.CH2I2.3HI.V/c1-23(2)24(3,4)34-26(33-23)20-6-5-18-16-30-21(14-19(18)13-20)15-22(32)17-7-10-31(11-8-17)12-9-25(27,28)29;1-29-14-20(27-28-29)16-2-3-17-13-26-19(11-18(17)10-16)12-21(31)15-4-7-30(8-5-15)9-6-22(23,24)25;1-21(2,3)27-20(26)24-8-6-14(7-9-24)19(25)12-18-11-16-10-17(22)5-4-15(16)13-23-18;20-16-2-1-14-12-24-17(10-15(14)9-16)11-18(26)13-3-6-25(7-4-13)8-5-19(21,22)23;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;10-8-2-1-6-5-12-9(11)4-7(6)3-8;1-7-2-3(4)5-6-7;4-3(5,6)1-2-7;1-2-3(4)5;1-3(2)4;1-2-3-4;1-3-2;1-2;2-1-3;;;;/h5-6,13-14,16-17H,7-12,15H2,1-4H3;2-3,10-11,13-15H,4-9,12H2,1H3;4-5,10-11,13-14H,6-9,12H2,1-3H3;1-2,9-10,12-13H,3-8,11H2;1-8H3;8H,4-7H2,1-3H3,(H,13,14);1-5H,(H2,11,12);2H,1H3;1-2H2;3H,2H2,1H3;3H,1-2H3;2-3H2,1H3;3H2,1-2H3;1H2,2H3;1H2;3*1H;/q;;;;;;;;;;;;;-1;;;;;+3/p-3
• InChIKey: XQTDWPYACIMMCQ-UHFFFAOYSA-K
• XLogP: 40.12
• TPSA: 381.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4271.21
LogP ≤ 5	40.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4-bromo-1-methyltriazole;tert-butyl 4-[2-(6-bromoisoquinolin-3-yl)acetyl]piperidine-1-carboxylate;diiodomethane;1,1-diiodopropane;ethane;1-iodopropane;2-iodopropane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;propane;2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-3-iodopropane;triiodovanadium?

The IUPAC name of 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4-bromo-1-methyltriazole;tert-butyl 4-[2-(6-bromoisoquinolin-3-yl)acetyl]piperidine-1-carboxylate;diiodomethane;1,1-diiodopropane;ethane;1-iodopropane;2-iodopropane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;propane;2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-3-iodopropane;triiodovanadium (CID 157243306) is 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4-bromo-1-methyltriazole;tert-butyl 4-[2-(6-bromoisoquinolin-3-yl)acetyl]piperidine-1-carboxylate;diiodomethane;1,1-diiodopropane;ethane;1-iodopropane;2-iodopropane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;propane;2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-3-iodopropane;triiodovanadium.

What is the SMILES notation for 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4-bromo-1-methyltriazole;tert-butyl 4-[2-(6-bromoisoquinolin-3-yl)acetyl]piperidine-1-carboxylate;diiodomethane;1,1-diiodopropane;ethane;1-iodopropane;2-iodopropane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;propane;2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-3-iodopropane;triiodovanadium?

The canonical SMILES for 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4-bromo-1-methyltriazole;tert-butyl 4-[2-(6-bromoisoquinolin-3-yl)acetyl]piperidine-1-carboxylate;diiodomethane;1,1-diiodopropane;ethane;1-iodopropane;2-iodopropane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;propane;2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-3-iodopropane;triiodovanadium is CC(C)(C)OC(=O)N1CCC(C(=O)Cc2cc3cc(Br)ccc3cn2)CC1.CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CC(C)I.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3cnc(CC(=O)C4CCN(CCC(F)(F)F)CC4)cc3c2)OC1(C)C.CCC.CCC(I)I.CCCI.Cn1cc(-c2ccc3cnc(CC(=O)C4CCN(CCC(F)(F)F)CC4)cc3c2)nn1.Cn1cc(Br)nn1.FC(F)(F)CCI.ICI.I[V](I)I.Nc1cc2cc(Br)ccc2cn1.O=C(Cc1cc2cc(Br)ccc2cn1)C1CCN(CCC(F)(F)F)CC1.[CH2-]C.

What is the InChIKey of 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4-bromo-1-methyltriazole;tert-butyl 4-[2-(6-bromoisoquinolin-3-yl)acetyl]piperidine-1-carboxylate;diiodomethane;1,1-diiodopropane;ethane;1-iodopropane;2-iodopropane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;propane;2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-3-iodopropane;triiodovanadium?

The InChIKey is XQTDWPYACIMMCQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C25H32BF3N2O3.C22H24F3N5O.C21H25BrN2O3.C19H20BrF3N2O.C12H24B2O4.C11H19NO4.C9H7BrN2.C3H4BrN3.C3H4F3I.C3H6I2.2C3H7I.C3H8.C2H5.CH2I2.3HI.V/c1-23(2)24(3,4)34-26(33-23)20-6-5-18-16-30-21(14-19(18)13-20)15-22(32)17-7-10-31(11-8-17)12-9-25(27,28)29;1-29-14-20(27-28-29)16-2-3-17-13-26-19(11-18(17)10-16)12-21(31)15-4-7-30(8-5-15)9-6-22(23,24)25;1-21(2,3)27-20(26)24-8-6-14(7-9-24)19(25)12-18-11-16-10-17(22)5-4-15(16)13-23-18;20-16-2-1-14-12-24-17(10-15(14)9-16)11-18(26)13-3-6-25(7-4-13)8-5-19(21,22)23;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;10-8-2-1-6-5-12-9(11)4-7(6)3-8;1-7-2-3(4)5-6-7;4-3(5,6)1-2-7;1-2-3(4)5;1-3(2)4;1-2-3-4;1-3-2;1-2;2-1-3;;;;/h5-6,13-14,16-17H,7-12,15H2,1-4H3;2-3,10-11,13-15H,4-9,12H2,1H3;4-5,10-11,13-14H,6-9,12H2,1-3H3;1-2,9-10,12-13H,3-8,11H2;1-8H3;8H,4-7H2,1-3H3,(H,13,14);1-5H,(H2,11,12);2H,1H3;1-2H2;3H,2H2,1H3;3H,1-2H3;2-3H2,1H3;3H2,1-2H3;1H2,2H3;1H2;3*1H;/q;;;;;;;;;;;;;-1;;;;;+3/p-3.

What are the key properties of 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4-bromo-1-methyltriazole;tert-butyl 4-[2-(6-bromoisoquinolin-3-yl)acetyl]piperidine-1-carboxylate;diiodomethane;1,1-diiodopropane;ethane;1-iodopropane;2-iodopropane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;propane;2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-3-iodopropane;triiodovanadium?

6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4-bromo-1-methyltriazole;tert-butyl 4-[2-(6-bromoisoquinolin-3-yl)acetyl]piperidine-1-carboxylate;diiodomethane;1,1-diiodopropane;ethane;1-iodopropane;2-iodopropane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;propane;2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-3-iodopropane;triiodovanadium has a molecular weight of 4271.21 g/mol, XLogP of 40.12, 25 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4-bromo-1-methyltriazole;tert-butyl 4-[2-(6-bromoisoquinolin-3-yl)acetyl]piperidine-1-carboxylate;diiodomethane;1,1-diiodopropane;ethane;1-iodopropane;2-iodopropane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;propane;2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-3-iodopropane;triiodovanadium is sourced from PubChem (CID 157243306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).