1H-benzimidazol-2-yl-[4-(3-piperidin-3-ylpyrazin-2-yl)oxyphenyl]methanone;tert-butyl 5-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;1-[methoxy(propan-2-yloxy)methyl]benzimidazole;methyl 4-(3-chloropyrazin-2-yl)oxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C153H208B3ClF3N21O34S — CID 159132966

About 1H-benzimidazol-2-yl-[4-(3-piperidin-3-ylpyrazin-2-yl)oxyphenyl]methanone;tert-butyl 5-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;1-[methoxy(propan-2-yloxy)methyl]benzimidazole;methyl 4-(3-chloropyrazin-2-yl)oxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1H-benzimidazol-2-yl-[4-(3-piperidin-3-ylpyrazin-2-yl)oxyphenyl]methanone;tert-butyl 5-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;1-[methoxy(propan-2-yloxy)methyl]benzimidazole;methyl 4-(3-chloropyrazin-2-yl)oxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159132966) has the molecular formula C153H208B3ClF3N21O34S and a molecular weight of 3042.41 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-(3-piperidin-3-ylpyrazin-2-yl)oxyphenyl]methanone;tert-butyl 5-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;1-[methoxy(propan-2-yloxy)methyl]benzimidazole;methyl 4-(3-chloropyrazin-2-yl)oxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 1H-benzimidazol-2-yl-[4-(3-piperidin-3-ylpyrazin-2-yl)oxyphenyl]methanone;tert-butyl 5-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;1-[methoxy(propan-2-yloxy)methyl]benzimidazole;methyl 4-(3-chloropyrazin-2-yl)oxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159132966
• Molecular Formula: C153H208B3ClF3N21O34S
• Molecular Weight: 3042.41 g/mol
• Exact Mass: 3040.48
• IUPAC Name: 1H-benzimidazol-2-yl-[4-(3-piperidin-3-ylpyrazin-2-yl)oxyphenyl]methanone;tert-butyl 5-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;1-[methoxy(propan-2-yloxy)methyl]benzimidazole;methyl 4-(3-chloropyrazin-2-yl)oxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(=O)n1ccnc1.CC(C)(C)OC(=O)N1C=C(B2OC(C)(C)C(C)(C)O2)CCC1.CC(C)(C)OC(=O)N1C=C(OS(=O)(=O)C(F)(F)F)CCC1.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCN(C(C)C)C(C)C.COC(=O)c1ccc(Oc2nccnc2C2=CN(C(=O)OC(C)(C)C)CCC2)cc1.COC(=O)c1ccc(Oc2nccnc2C2CCCN(C(=O)OC(C)(C)C)C2)cc1.COC(=O)c1ccc(Oc2nccnc2Cl)cc1.COC(OC(C)C)n1cnc2ccccc21.O=C(c1ccc(Oc2nccnc2C2CCCNC2)cc1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C23H21N5O2.C22H27N3O5.C22H25N3O5.C16H28BNO4.C12H24B2O4.C12H9ClN2O3.C12H16N2O2.C11H16F3NO5S.C10H17NO3.C8H19N.C5H6N2O/c29-21(22-27-18-5-1-2-6-19(18)28-22)15-7-9-17(10-8-15)30-23-20(25-12-13-26-23)16-4-3-11-24-14-16;2*1-22(2,3)30-21(27)25-13-5-6-16(14-25)18-19(24-12-11-23-18)29-17-9-7-15(8-10-17)20(26)28-4;1-14(2,3)20-13(19)18-10-8-9-12(11-18)17-21-15(4,5)16(6,7)22-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-17-12(16)8-2-4-9(5-3-8)18-11-10(13)14-6-7-15-11;1-9(2)16-12(15-3)14-8-13-10-6-4-5-7-11(10)14;1-10(2,3)19-9(16)15-6-4-5-8(7-15)20-21(17,18)11(12,13)14;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;1-6-9(7(2)3)8(4)5;1-5(8)7-3-2-6-4-7/h1-2,5-10,12-13,16,24H,3-4,11,14H2,(H,27,28);7-12,16H,5-6,13-14H2,1-4H3;7-12,14H,5-6,13H2,1-4H3;11H,8-10H2,1-7H3;1-8H3;2-7H,1H3;4-9,12H,1-3H3;7H,4-6H2,1-3H3;4-7H2,1-3H3;7-8H,6H2,1-5H3;2-4H,1H3
• InChIKey: KHCZLLUTHVYHMK-UHFFFAOYSA-N
• XLogP: 30.47
• TPSA: 614.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 49
• Rotatable Bonds: 27
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3042.41
LogP ≤ 5	30.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-(3-piperidin-3-ylpyrazin-2-yl)oxyphenyl]methanone;tert-butyl 5-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;1-[methoxy(propan-2-yloxy)methyl]benzimidazole;methyl 4-(3-chloropyrazin-2-yl)oxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 1H-benzimidazol-2-yl-[4-(3-piperidin-3-ylpyrazin-2-yl)oxyphenyl]methanone;tert-butyl 5-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;1-[methoxy(propan-2-yloxy)methyl]benzimidazole;methyl 4-(3-chloropyrazin-2-yl)oxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159132966) is 1H-benzimidazol-2-yl-[4-(3-piperidin-3-ylpyrazin-2-yl)oxyphenyl]methanone;tert-butyl 5-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;1-[methoxy(propan-2-yloxy)methyl]benzimidazole;methyl 4-(3-chloropyrazin-2-yl)oxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 1H-benzimidazol-2-yl-[4-(3-piperidin-3-ylpyrazin-2-yl)oxyphenyl]methanone;tert-butyl 5-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;1-[methoxy(propan-2-yloxy)methyl]benzimidazole;methyl 4-(3-chloropyrazin-2-yl)oxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 1H-benzimidazol-2-yl-[4-(3-piperidin-3-ylpyrazin-2-yl)oxyphenyl]methanone;tert-butyl 5-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;1-[methoxy(propan-2-yloxy)methyl]benzimidazole;methyl 4-(3-chloropyrazin-2-yl)oxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(=O)n1ccnc1.CC(C)(C)OC(=O)N1C=C(B2OC(C)(C)C(C)(C)O2)CCC1.CC(C)(C)OC(=O)N1C=C(OS(=O)(=O)C(F)(F)F)CCC1.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCN(C(C)C)C(C)C.COC(=O)c1ccc(Oc2nccnc2C2=CN(C(=O)OC(C)(C)C)CCC2)cc1.COC(=O)c1ccc(Oc2nccnc2C2CCCN(C(=O)OC(C)(C)C)C2)cc1.COC(=O)c1ccc(Oc2nccnc2Cl)cc1.COC(OC(C)C)n1cnc2ccccc21.O=C(c1ccc(Oc2nccnc2C2CCCNC2)cc1)c1nc2ccccc2[nH]1.

What is the InChIKey of 1H-benzimidazol-2-yl-[4-(3-piperidin-3-ylpyrazin-2-yl)oxyphenyl]methanone;tert-butyl 5-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;1-[methoxy(propan-2-yloxy)methyl]benzimidazole;methyl 4-(3-chloropyrazin-2-yl)oxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is KHCZLLUTHVYHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2.C22H27N3O5.C22H25N3O5.C16H28BNO4.C12H24B2O4.C12H9ClN2O3.C12H16N2O2.C11H16F3NO5S.C10H17NO3.C8H19N.C5H6N2O/c29-21(22-27-18-5-1-2-6-19(18)28-22)15-7-9-17(10-8-15)30-23-20(25-12-13-26-23)16-4-3-11-24-14-16;2*1-22(2,3)30-21(27)25-13-5-6-16(14-25)18-19(24-12-11-23-18)29-17-9-7-15(8-10-17)20(26)28-4;1-14(2,3)20-13(19)18-10-8-9-12(11-18)17-21-15(4,5)16(6,7)22-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-17-12(16)8-2-4-9(5-3-8)18-11-10(13)14-6-7-15-11;1-9(2)16-12(15-3)14-8-13-10-6-4-5-7-11(10)14;1-10(2,3)19-9(16)15-6-4-5-8(7-15)20-21(17,18)11(12,13)14;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;1-6-9(7(2)3)8(4)5;1-5(8)7-3-2-6-4-7/h1-2,5-10,12-13,16,24H,3-4,11,14H2,(H,27,28);7-12,16H,5-6,13-14H2,1-4H3;7-12,14H,5-6,13H2,1-4H3;11H,8-10H2,1-7H3;1-8H3;2-7H,1H3;4-9,12H,1-3H3;7H,4-6H2,1-3H3;4-7H2,1-3H3;7-8H,6H2,1-5H3;2-4H,1H3.

What are the key properties of 1H-benzimidazol-2-yl-[4-(3-piperidin-3-ylpyrazin-2-yl)oxyphenyl]methanone;tert-butyl 5-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;1-[methoxy(propan-2-yloxy)methyl]benzimidazole;methyl 4-(3-chloropyrazin-2-yl)oxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

1H-benzimidazol-2-yl-[4-(3-piperidin-3-ylpyrazin-2-yl)oxyphenyl]methanone;tert-butyl 5-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;1-[methoxy(propan-2-yloxy)methyl]benzimidazole;methyl 4-(3-chloropyrazin-2-yl)oxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 3042.41 g/mol, XLogP of 30.47, 27 rotatable bonds, 2 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazol-2-yl-[4-(3-piperidin-3-ylpyrazin-2-yl)oxyphenyl]methanone;tert-butyl 5-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-[3-(4-methoxycarbonylphenoxy)pyrazin-2-yl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;1-[methoxy(propan-2-yloxy)methyl]benzimidazole;methyl 4-(3-chloropyrazin-2-yl)oxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159132966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).